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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1)transporters (1) Show 2 proteins XML

enzymes (1)transporters (1) Show 2 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:51:58 UTC

HMDB ID

HMDB0015392

Secondary Accession Numbers

HMDB15392

Metabolite Identification

Common Name

Posaconazole

Description

Posaconazole is only found in individuals that have used or taken this drug. It is a triazole antifungal drug that is used to treat invasive infections by Candida species and Aspergillus species in severely immunocompromised patients.As a triazole antifungal agent, posaconazole exerts its antifungal activity through blockage of the cytochrome P-450 dependent enzyme, sterol 14alpha-demethylase, in fungi by binding to the heme cofactor located on the enzyme. This leads to the inhibition of the synthesis of ergosterol, a key component of the fungal cell membrane, and accumulation of methylated sterol precursors. This results in inhibition of fungal cell growth and ultimately, cell death.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

1263
  Mrv0541 02231215222D          

 51 57  0  0  1  0            999 V2000
    2.8383   -2.8096    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -5.2847    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123   -1.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3034   -0.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0201    4.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9198    3.8636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695   -1.6875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.8590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4420    0.8818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0113    1.3916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -0.5314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2298    3.1960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1498    2.4114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4847    2.4114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -1.9846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0923   -1.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3473   -1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6798   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4826   -2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -2.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1319   -0.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528   -3.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9818   -3.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528   -4.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9818   -4.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -0.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0881    0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -4.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0551    0.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6135    1.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8397    0.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3981    1.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7147    3.8636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4090    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9674    2.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5352    3.7773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3651    2.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3792    4.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1936    1.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7521    2.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4047    3.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8172    1.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8708    3.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8641    5.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 28  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
 43  5  1  1  0  0  0
  6 48  2  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 26  1  0  0  0  0
  8 36  2  0  0  0  0
  9 29  1  0  0  0  0
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  9 33  1  0  0  0  0
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 11 26  2  0  0  0  0
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 13 44  1  0  0  0  0
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 14 49  2  0  0  0  0
 15 16  1  0  0  0  0
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 16 17  1  0  0  0  0
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 20 22  2  0  0  0  0
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 23 25  2  0  0  0  0
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 27 34  2  0  0  0  0
 27 35  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 33 37  2  0  0  0  0
 33 38  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
 40 43  1  0  0  0  0
 40 45  1  1  0  0  0
 41 46  1  0  0  0  0
 42 47  2  0  0  0  0
 43 50  1  0  0  0  0
 44 46  2  0  0  0  0
 44 47  1  0  0  0  0
 45 51  1  0  0  0  0
M  END

HMDB0015392
     RDKit          3D
Posaconazole
 93 99  0  0  0  0  0  0  0  0999 V2000
  -10.9083    3.6314   -0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3435    2.3610   -0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4388    1.2714    0.0939 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.8676   -0.0539   -0.4674 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.9176   -1.0486    0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9194   -0.4679   -1.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1725    1.0499    0.8048 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0258    0.9593    2.1139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7361    0.7533    2.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0769    0.7175    1.2584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6715    0.5162    1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1719   -0.6466    0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8187   -0.8783    0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8773    0.0676    0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4837   -0.1702    0.7483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646    0.9408    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881    0.7857   -0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632   -0.5360   -0.6857 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131   -0.6399   -0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8909    0.3853   -1.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    0.2687   -1.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843   -0.8364   -1.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3099   -0.9300   -1.6882 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747   -1.8372   -1.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6198   -2.1324    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7325   -3.1740    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8846   -2.4520   -0.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6964   -1.1712    0.4852 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.2828    0.2323    2.4240 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4023    0.7414    3.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7108    2.0282    3.5743 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8281    2.2835    2.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1644    1.2015    2.1837 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3300   -0.2501   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3910    1.5860   -2.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4417   -1.3999   -0.1352 F   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9107   -1.7479   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
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 48 92  1  0
 49 93  1  0
M  END

1263
  Mrv0541 02231215222D          

 51 57  0  0  1  0            999 V2000
    2.8383   -2.8096    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -5.2847    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123   -1.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3034   -0.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0201    4.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9198    3.8636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695   -1.6875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.8590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4420    0.8818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0113    1.3916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -0.5314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2298    3.1960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1498    2.4114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4847    2.4114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -1.9846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0923   -1.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3473   -1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6798   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4826   -2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -2.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1319   -0.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528   -3.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9818   -3.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528   -4.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9818   -4.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -0.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0881    0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -4.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0551    0.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6135    1.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8397    0.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3981    1.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6573    0.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7011   -0.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2596    0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4858   -0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0443    1.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7959    1.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7147    3.8636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4090    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9674    2.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5352    3.7773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3651    2.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3792    4.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1936    1.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7521    2.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4047    3.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8172    1.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8708    3.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8641    5.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 28  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
 43  5  1  1  0  0  0
  6 48  2  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 26  1  0  0  0  0
  8 36  2  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 33  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 39  1  0  0  0  0
 11 26  2  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 48  1  0  0  0  0
 13 44  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 49  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  1  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 28  2  0  0  0  0
 25 28  1  0  0  0  0
 27 34  2  0  0  0  0
 27 35  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 33 37  2  0  0  0  0
 33 38  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
 40 43  1  0  0  0  0
 40 45  1  1  0  0  0
 41 46  1  0  0  0  0
 42 47  2  0  0  0  0
 43 50  1  0  0  0  0
 44 46  2  0  0  0  0
 44 47  1  0  0  0  0
 45 51  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015392

> <DATABASE_NAME>
hmdb

> <SMILES>
CC[C@@H]([C@H](C)O)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OCC2CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27?,35-,37-/m0/s1

> <INCHI_KEY>
RAGOYPUPXAKGKH-AGDNISCASA-N

> <FORMULA>
C37H42F2N8O4

> <MOLECULAR_WEIGHT>
700.7774

> <EXACT_MASS>
700.329708282

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
74.2543702754968

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{4-[4-(4-{[(5R)-5-(2,4-difluorophenyl)-5-(1H-1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-1-[(2S,3S)-2-hydroxypentan-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
5.406185237999999

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.826501017537158

> <JCHEM_PKA_STRONGEST_BASIC>
3.9297565284913887

> <JCHEM_POLAR_SURFACE_AREA>
111.78999999999998

> <JCHEM_REFRACTIVITY>
200.7057999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
posaconazole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015392
     RDKit          3D
Posaconazole
 93 99  0  0  0  0  0  0  0  0999 V2000
  -10.9083    3.6314   -0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3435    2.3610   -0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4388    1.2714    0.0939 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.8676   -0.0539   -0.4674 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.9176   -1.0486    0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9194   -0.4679   -1.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1725    1.0499    0.8048 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0258    0.9593    2.1139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7361    0.7533    2.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0769    0.7175    1.2584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6715    0.5162    1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1719   -0.6466    0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8187   -0.8783    0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8773    0.0676    0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4837   -0.1702    0.7483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646    0.9408    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881    0.7857   -0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632   -0.5360   -0.6857 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131   -0.6399   -0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8909    0.3853   -1.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    0.2687   -1.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843   -0.8364   -1.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3099   -0.9300   -1.6882 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747   -1.8372   -1.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6198   -2.1324    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7325   -3.1740    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8846   -2.4520   -0.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6964   -1.1712    0.4852 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4028   -1.0702    1.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2828    0.2323    2.4240 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4023    0.7414    3.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7108    2.0282    3.5743 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8281    2.2835    2.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1644    1.2015    2.1837 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3300   -0.2501   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7023    0.7657   -1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3910    1.5860   -2.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7360    1.4103   -2.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4244    2.2136   -3.1200 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3741    0.3927   -1.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6782   -0.4247   -0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4417   -1.3999   -0.1352 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2414   -0.9616    0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2896   -1.8224   -0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107   -1.7479   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846   -1.6820   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9112   -1.4883    0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3931    1.2314    1.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7545    1.4589    1.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9596    0.8994    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7314    0.9318   -0.9816 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1034    3.4928    0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5730    4.4027   -0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7757    4.0808    0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6234    2.0745   -1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3691    2.5104   -1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1813    1.5589    0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8565    0.0659   -0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1515   -0.4830    1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7724   -1.7381    0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9545   -1.5991    0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7094   -1.4381   -1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3166    0.6377    3.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8792   -1.4040    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4686   -1.8235    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415    0.9132    1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0648    1.9256    0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462    1.5963   -0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261    0.8435   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757    1.2822   -1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937    1.0463   -2.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2329   -1.5755   -1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9815   -2.8098   -1.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7813   -2.5754    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6160   -3.7832   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6384   -3.8373    0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8491   -1.7682    2.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4362   -1.3823    1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5623    0.2318    3.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4029    3.2108    2.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6447    0.9192   -0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8350    2.3803   -2.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4419    0.2647   -1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0049   -1.1738    1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8137    0.0014    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7466   -2.7311   -0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526   -2.5767   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5979   -1.8259   -1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -2.6386   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205   -1.6486    1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -2.2690    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6832    1.9821    1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1184    2.3962    1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 28 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 28 43  1  0
 22 44  1  0
 44 45  2  0
 18 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  2  0
 10 50  1  0
 50 51  2  0
 50  7  1  0
 49 11  1  0
 47 15  1  0
 45 19  1  0
 43 25  1  0
 34 30  1  0
 41 35  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  1
  4 58  1  6
  5 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  0
  9 63  1  0
 12 64  1  0
 13 65  1  0
 16 66  1  0
 16 67  1  0
 17 68  1  0
 17 69  1  0
 20 70  1  0
 21 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 29 77  1  0
 29 78  1  0
 31 79  1  0
 33 80  1  0
 36 81  1  0
 37 82  1  0
 40 83  1  0
 43 84  1  0
 43 85  1  0
 44 86  1  0
 45 87  1  0
 46 88  1  0
 46 89  1  0
 47 90  1  0
 47 91  1  0
 48 92  1  0
 49 93  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1263                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  F   UNK     0       5.298  -5.245   0.000  0.00  0.00           F+0
HETATM    2  F   UNK     0       7.965  -9.865   0.000  0.00  0.00           F+0
HETATM    3  O   UNK     0       7.490  -2.240   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      11.766  -0.258   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      31.771   8.297   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      25.984   7.212   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       5.356  -3.150   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       3.850  -3.470   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      17.625   1.646   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      20.554   2.598   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       4.111  -0.992   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      28.429   5.966   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      26.413   4.501   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      28.905   4.501   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       7.965  -3.705   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.506  -3.705   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.982  -2.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.736  -1.335   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.501  -4.180   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.965  -5.245   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.446  -1.764   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.632  -6.015   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.299  -6.015   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.632  -7.555   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.299  -7.555   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.517  -1.618   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.231   0.218   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.965  -8.325   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.770   0.615   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.945   3.152   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.234   1.091   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.410   3.628   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.160   1.170   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.375  -0.812   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.551   1.725   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.080  -2.136   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.840  -0.336   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.016   2.201   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.019   3.074   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      29.334   7.212   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.163   2.043   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.339   4.580   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      30.866   7.051   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      24.948   4.025   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      28.708   8.619   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      24.628   2.519   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      23.804   5.056   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      26.889   5.966   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      27.659   3.596   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      31.492   5.644   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      29.613   9.865   0.000  0.00  0.00           C+0
CONECT    1   22                                                            
CONECT    2   28                                                            
CONECT    3   15   18                                                       
CONECT    4   21   27                                                       
CONECT    5   43                                                            
CONECT    6   48                                                            
CONECT    7    8   19   26                                                  
CONECT    8    7   36                                                       
CONECT    9   29   30   33                                                  
CONECT   10   31   32   39                                                  
CONECT   11   26   36                                                       
CONECT   12   14   40   48                                                  
CONECT   13   44   48   49                                                  
CONECT   14   12   49                                                       
CONECT   15    3   16   19   20                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18    3   17                                                       
CONECT   19    7   15                                                       
CONECT   20   15   22   23                                                  
CONECT   21    4   17                                                       
CONECT   22    1   20   24                                                  
CONECT   23   20   25                                                       
CONECT   24   22   28                                                       
CONECT   25   23   28                                                       
CONECT   26    7   11                                                       
CONECT   27    4   34   35                                                  
CONECT   28    2   24   25                                                  
CONECT   29    9   31                                                       
CONECT   30    9   32                                                       
CONECT   31   10   29                                                       
CONECT   32   10   30                                                       
CONECT   33    9   37   38                                                  
CONECT   34   27   37                                                       
CONECT   35   27   38                                                       
CONECT   36    8   11                                                       
CONECT   37   33   34                                                       
CONECT   38   33   35                                                       
CONECT   39   10   41   42                                                  
CONECT   40   12   43   45                                                  
CONECT   41   39   46                                                       
CONECT   42   39   47                                                       
CONECT   43    5   40   50                                                  
CONECT   44   13   46   47                                                  
CONECT   45   40   51                                                       
CONECT   46   41   44                                                       
CONECT   47   42   44                                                       
CONECT   48    6   12   13                                                  
CONECT   49   13   14                                                       
CONECT   50   43                                                            
CONECT   51   45                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  114    0
END

COMPND    HMDB0015392
HETATM    1  C1  UNL     1     -10.908   3.631  -0.260  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.344   2.361  -0.932  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.439   1.271   0.094  1.00  0.00           C  
HETATM    4  C4  UNL     1     -11.868  -0.054  -0.467  1.00  0.00           C  
HETATM    5  C5  UNL     1     -11.918  -1.049   0.678  1.00  0.00           C  
HETATM    6  O1  UNL     1     -10.919  -0.468  -1.397  1.00  0.00           O  
HETATM    7  N1  UNL     1     -10.172   1.050   0.805  1.00  0.00           N  
HETATM    8  N2  UNL     1     -10.026   0.959   2.114  1.00  0.00           N  
HETATM    9  C6  UNL     1      -8.736   0.753   2.422  1.00  0.00           C  
HETATM   10  N3  UNL     1      -8.077   0.717   1.258  1.00  0.00           N  
HETATM   11  C7  UNL     1      -6.671   0.516   1.132  1.00  0.00           C  
HETATM   12  C8  UNL     1      -6.172  -0.647   0.598  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.819  -0.878   0.461  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.877   0.068   0.865  1.00  0.00           C  
HETATM   15  N4  UNL     1      -2.484  -0.170   0.748  1.00  0.00           N  
HETATM   16  C11 UNL     1      -1.565   0.941   0.667  1.00  0.00           C  
HETATM   17  C12 UNL     1      -0.788   0.786  -0.653  1.00  0.00           C  
HETATM   18  N5  UNL     1      -0.163  -0.536  -0.686  1.00  0.00           N  
HETATM   19  C13 UNL     1       1.213  -0.640  -0.954  1.00  0.00           C  
HETATM   20  C14 UNL     1       1.891   0.385  -1.627  1.00  0.00           C  
HETATM   21  C15 UNL     1       3.237   0.269  -1.857  1.00  0.00           C  
HETATM   22  C16 UNL     1       3.984  -0.836  -1.449  1.00  0.00           C  
HETATM   23  O2  UNL     1       5.310  -0.930  -1.688  1.00  0.00           O  
HETATM   24  C17 UNL     1       6.275  -1.837  -1.407  1.00  0.00           C  
HETATM   25  C18 UNL     1       6.620  -2.132   0.004  1.00  0.00           C  
HETATM   26  C19 UNL     1       7.732  -3.174   0.055  1.00  0.00           C  
HETATM   27  O3  UNL     1       8.885  -2.452  -0.018  1.00  0.00           O  
HETATM   28  C20 UNL     1       8.696  -1.171   0.485  1.00  0.00           C  
HETATM   29  C21 UNL     1       9.403  -1.070   1.800  1.00  0.00           C  
HETATM   30  N6  UNL     1       9.283   0.232   2.424  1.00  0.00           N  
HETATM   31  C22 UNL     1       8.402   0.741   3.270  1.00  0.00           C  
HETATM   32  N7  UNL     1       8.711   2.028   3.574  1.00  0.00           N  
HETATM   33  C23 UNL     1       9.828   2.284   2.871  1.00  0.00           C  
HETATM   34  N8  UNL     1      10.164   1.202   2.184  1.00  0.00           N  
HETATM   35  C24 UNL     1       9.330  -0.250  -0.478  1.00  0.00           C  
HETATM   36  C25 UNL     1       8.702   0.766  -1.148  1.00  0.00           C  
HETATM   37  C26 UNL     1       9.391   1.586  -2.026  1.00  0.00           C  
HETATM   38  C27 UNL     1      10.736   1.410  -2.258  1.00  0.00           C  
HETATM   39  F1  UNL     1      11.424   2.214  -3.120  1.00  0.00           F  
HETATM   40  C28 UNL     1      11.374   0.393  -1.589  1.00  0.00           C  
HETATM   41  C29 UNL     1      10.678  -0.425  -0.713  1.00  0.00           C  
HETATM   42  F2  UNL     1      11.442  -1.400  -0.135  1.00  0.00           F  
HETATM   43  C30 UNL     1       7.241  -0.962   0.736  1.00  0.00           C  
HETATM   44  C31 UNL     1       3.290  -1.822  -0.793  1.00  0.00           C  
HETATM   45  C32 UNL     1       1.911  -1.748  -0.534  1.00  0.00           C  
HETATM   46  C33 UNL     1      -0.985  -1.682  -0.461  1.00  0.00           C  
HETATM   47  C34 UNL     1      -1.911  -1.488   0.728  1.00  0.00           C  
HETATM   48  C35 UNL     1      -4.393   1.231   1.401  1.00  0.00           C  
HETATM   49  C36 UNL     1      -5.754   1.459   1.535  1.00  0.00           C  
HETATM   50  C37 UNL     1      -8.960   0.899   0.273  1.00  0.00           C  
HETATM   51  O4  UNL     1      -8.731   0.932  -0.982  1.00  0.00           O  
HETATM   52  H1  UNL     1     -10.103   3.493   0.462  1.00  0.00           H  
HETATM   53  H2  UNL     1     -10.573   4.403  -0.990  1.00  0.00           H  
HETATM   54  H3  UNL     1     -11.776   4.081   0.271  1.00  0.00           H  
HETATM   55  H4  UNL     1     -10.623   2.075  -1.706  1.00  0.00           H  
HETATM   56  H5  UNL     1     -12.369   2.510  -1.337  1.00  0.00           H  
HETATM   57  H6  UNL     1     -12.181   1.559   0.887  1.00  0.00           H  
HETATM   58  H7  UNL     1     -12.857   0.066  -0.949  1.00  0.00           H  
HETATM   59  H8  UNL     1     -12.151  -0.483   1.615  1.00  0.00           H  
HETATM   60  H9  UNL     1     -12.772  -1.738   0.513  1.00  0.00           H  
HETATM   61  H10 UNL     1     -10.955  -1.599   0.793  1.00  0.00           H  
HETATM   62  H11 UNL     1     -10.709  -1.438  -1.269  1.00  0.00           H  
HETATM   63  H12 UNL     1      -8.317   0.638   3.437  1.00  0.00           H  
HETATM   64  H13 UNL     1      -6.879  -1.404   0.274  1.00  0.00           H  
HETATM   65  H14 UNL     1      -4.469  -1.824   0.021  1.00  0.00           H  
HETATM   66  H15 UNL     1      -0.841   0.913   1.519  1.00  0.00           H  
HETATM   67  H16 UNL     1      -2.065   1.926   0.613  1.00  0.00           H  
HETATM   68  H17 UNL     1      -0.046   1.596  -0.632  1.00  0.00           H  
HETATM   69  H18 UNL     1      -1.526   0.844  -1.455  1.00  0.00           H  
HETATM   70  H19 UNL     1       1.376   1.282  -1.985  1.00  0.00           H  
HETATM   71  H20 UNL     1       3.794   1.046  -2.377  1.00  0.00           H  
HETATM   72  H21 UNL     1       7.233  -1.576  -1.966  1.00  0.00           H  
HETATM   73  H22 UNL     1       5.981  -2.810  -1.932  1.00  0.00           H  
HETATM   74  H23 UNL     1       5.781  -2.575   0.555  1.00  0.00           H  
HETATM   75  H24 UNL     1       7.616  -3.783  -0.879  1.00  0.00           H  
HETATM   76  H25 UNL     1       7.638  -3.837   0.921  1.00  0.00           H  
HETATM   77  H26 UNL     1       8.849  -1.768   2.501  1.00  0.00           H  
HETATM   78  H27 UNL     1      10.436  -1.382   1.839  1.00  0.00           H  
HETATM   79  H28 UNL     1       7.562   0.232   3.670  1.00  0.00           H  
HETATM   80  H29 UNL     1      10.403   3.211   2.835  1.00  0.00           H  
HETATM   81  H30 UNL     1       7.645   0.919  -0.983  1.00  0.00           H  
HETATM   82  H31 UNL     1       8.835   2.380  -2.532  1.00  0.00           H  
HETATM   83  H32 UNL     1      12.442   0.265  -1.784  1.00  0.00           H  
HETATM   84  H33 UNL     1       7.005  -1.174   1.827  1.00  0.00           H  
HETATM   85  H34 UNL     1       6.814   0.001   0.540  1.00  0.00           H  
HETATM   86  H35 UNL     1       3.747  -2.731  -0.443  1.00  0.00           H  
HETATM   87  H36 UNL     1       1.453  -2.577  -0.002  1.00  0.00           H  
HETATM   88  H37 UNL     1      -1.598  -1.826  -1.403  1.00  0.00           H  
HETATM   89  H38 UNL     1      -0.468  -2.639  -0.325  1.00  0.00           H  
HETATM   90  H39 UNL     1      -1.320  -1.649   1.677  1.00  0.00           H  
HETATM   91  H40 UNL     1      -2.682  -2.269   0.723  1.00  0.00           H  
HETATM   92  H41 UNL     1      -3.683   1.982   1.730  1.00  0.00           H  
HETATM   93  H42 UNL     1      -6.118   2.396   1.964  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3   55   56
CONECT    3    4    7   57
CONECT    4    5    6   58
CONECT    5   59   60   61
CONECT    6   62
CONECT    7    8   50
CONECT    8    9    9
CONECT    9   10   63
CONECT   10   11   50
CONECT   11   12   12   49
CONECT   12   13   64
CONECT   13   14   14   65
CONECT   14   15   48
CONECT   15   16   47
CONECT   16   17   66   67
CONECT   17   18   68   69
CONECT   18   19   46
CONECT   19   20   20   45
CONECT   20   21   70
CONECT   21   22   22   71
CONECT   22   23   44
CONECT   23   24
CONECT   24   25   72   73
CONECT   25   26   43   74
CONECT   26   27   75   76
CONECT   27   28
CONECT   28   29   35   43
CONECT   29   30   77   78
CONECT   30   31   34
CONECT   31   32   32   79
CONECT   32   33
CONECT   33   34   34   80
CONECT   35   36   36   41
CONECT   36   37   81
CONECT   37   38   38   82
CONECT   38   39   40
CONECT   40   41   41   83
CONECT   41   42
CONECT   43   84   85
CONECT   44   45   45   86
CONECT   45   87
CONECT   46   47   88   89
CONECT   47   90   91
CONECT   48   49   49   92
CONECT   49   93
CONECT   50   51   51
END

HMDB0015392
     RDKit          3D
Posaconazole
 93 99  0  0  0  0  0  0  0  0999 V2000
  -10.9083    3.6314   -0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3435    2.3610   -0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4388    1.2714    0.0939 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.8676   -0.0539   -0.4674 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.9176   -1.0486    0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9194   -0.4679   -1.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1725    1.0499    0.8048 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0258    0.9593    2.1139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7361    0.7533    2.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0769    0.7175    1.2584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6715    0.5162    1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1719   -0.6466    0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8187   -0.8783    0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8773    0.0676    0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4837   -0.1702    0.7483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646    0.9408    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881    0.7857   -0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632   -0.5360   -0.6857 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131   -0.6399   -0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8909    0.3853   -1.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    0.2687   -1.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843   -0.8364   -1.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3099   -0.9300   -1.6882 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747   -1.8372   -1.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6198   -2.1324    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7325   -3.1740    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8846   -2.4520   -0.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6964   -1.1712    0.4852 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4028   -1.0702    1.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2828    0.2323    2.4240 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4023    0.7414    3.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7108    2.0282    3.5743 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8281    2.2835    2.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1644    1.2015    2.1837 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3300   -0.2501   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7023    0.7657   -1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3910    1.5860   -2.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7360    1.4103   -2.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4244    2.2136   -3.1200 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3741    0.3927   -1.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6782   -0.4247   -0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4417   -1.3999   -0.1352 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2414   -0.9616    0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2896   -1.8224   -0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107   -1.7479   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846   -1.6820   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9112   -1.4883    0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3931    1.2314    1.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7545    1.4589    1.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9596    0.8994    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7314    0.9318   -0.9816 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1034    3.4928    0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6234    2.0745   -1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.8565    0.0659   -0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.7724   -1.7381    0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8792   -1.4040    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4686   -1.8235    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415    0.9132    1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0648    1.9256    0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462    1.5963   -0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261    0.8435   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757    1.2822   -1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937    1.0463   -2.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2329   -1.5755   -1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9815   -2.8098   -1.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7813   -2.5754    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6160   -3.7832   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6384   -3.8373    0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8491   -1.7682    2.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4362   -1.3823    1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5623    0.2318    3.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4029    3.2108    2.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6447    0.9192   -0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8350    2.3803   -2.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4419    0.2647   -1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0049   -1.1738    1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8137    0.0014    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7466   -2.7311   -0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526   -2.5767   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5979   -1.8259   -1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -2.6386   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205   -1.6486    1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -2.2690    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6832    1.9821    1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1184    2.3962    1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₇H₄₂F₂N₈O₄

Average Molecular Weight

700.7774

Monoisotopic Molecular Weight

700.329708282

IUPAC Name

4-{4-[4-(4-{[(5R)-5-(2,4-difluorophenyl)-5-(1H-1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-1-[(2S,3S)-2-hydroxypentan-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

Traditional Name

posaconazole

CAS Registry Number

171228-49-2

SMILES

CC[C@@H]([C@H](C)O)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OCC2CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1

InChI Identifier

InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27?,35-,37-/m0/s1

InChI Key

RAGOYPUPXAKGKH-AGDNISCASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Phenylpiperazines

Alternative Parents

Substituents

Phenylpiperazine
N-arylpiperazine
Phenyltriazole
Phenyl-1,2,4-triazole
Aminophenyl ether
Phenoxy compound
Phenol ether
Tertiary aliphatic/aromatic amine
Aniline or substituted anilines
Dialkylarylamine
Alkyl aryl ether
Fluorobenzene
Halobenzene
Benzenoid
Monocyclic benzene moiety
Aryl halide
Aryl fluoride
Triazole
Tetrahydrofuran
1,2,4-triazole
Heteroaromatic compound
Azole
Tertiary amine
Secondary alcohol
Azacycle
Oxacycle
Ether
Dialkyl ether
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Alcohol
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Blood (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0015392)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

antifungal agent (HMDB: HMDB0015392)

Pharmaceutical industry

trypanocidal drug (HMDB: HMDB0015392)

Biological role

antifungal agent (HMDB: HMDB0015392)

Modulator

trypanocidal drug (HMDB: HMDB0015392)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.012 g/L	Not Available
LogP	5.5	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	4.71	ALOGPS
logP	5.41	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	14.83	ChemAxon
pKa (Strongest Basic)	3.93	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	111.79 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	200.71 m³·mol⁻¹	ChemAxon
Polarizability	74.25 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	258.493	30932474
DeepCCS	[M-H]-	256.597	30932474
DeepCCS	[M-2H]-	290.457	30932474
DeepCCS	[M+Na]+	264.465	30932474
AllCCS	[M+H]+	256.7	32859911
AllCCS	[M+H-H2O]+	256.3	32859911
AllCCS	[M+NH4]+	257.0	32859911
AllCCS	[M+Na]+	257.1	32859911
AllCCS	[M-H]-	233.7	32859911
AllCCS	[M+Na-2H]-	236.9	32859911
AllCCS	[M+HCOO]-	240.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Posaconazole	CC[C@@H]([C@H](C)O)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OCC2CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1	5686.6	Standard polar	33892256
Posaconazole	CC[C@@H]([C@H](C)O)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OCC2CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1	5226.9	Standard non polar	33892256
Posaconazole	CC[C@@H]([C@H](C)O)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OCC2CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1	5990.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Posaconazole GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Posaconazole GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Posaconazole 10V, Positive-QTOF	splash10-001i-0040039200-08b07b2fdb6037d69bad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Posaconazole 20V, Positive-QTOF	splash10-0006-0720039000-7e147a828156c564ac33	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Posaconazole 40V, Positive-QTOF	splash10-00fr-9371110000-e757e7e4205eb5a2adda	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Posaconazole 10V, Negative-QTOF	splash10-014i-9000142000-912e0dd76ed50c57ab1c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Posaconazole 20V, Negative-QTOF	splash10-014i-9010023000-d36da0a08d20809373fa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Posaconazole 40V, Negative-QTOF	splash10-014i-9021020000-0edf495d49e1ace75ed5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Posaconazole 10V, Positive-QTOF	splash10-0f89-0000009400-7aa3663db9f13dde9dd3	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Posaconazole 20V, Positive-QTOF	splash10-0ul0-2000039500-744321dedaaa98dc62f4	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Posaconazole 40V, Positive-QTOF	splash10-00di-9012100000-99bb1aa3ffe3935a34a3	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Posaconazole 10V, Negative-QTOF	splash10-0002-1000009000-66936b5686a8d36e2942	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Posaconazole 20V, Negative-QTOF	splash10-07os-2000039000-676d0e7369cae4bdec85	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Posaconazole 40V, Negative-QTOF	splash10-00r7-6110279000-edc138c8ce4e6864275f	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01263	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01263	21059682	details

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

130409

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Posaconazole

METLIN ID

Not Available

PubChem Compound

147912

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Kwon DS, Mylonakis E: Posaconazole: a new broad-spectrum antifungal agent. Expert Opin Pharmacother. 2007 Jun;8(8):1167-78. [PubMed:17516880 ]
Groll AH, Walsh TJ: Posaconazole: clinical pharmacology and potential for management of fungal infections. Expert Rev Anti Infect Ther. 2005 Aug;3(4):467-87. [PubMed:16107193 ]
Ullmann AJ, Lipton JH, Vesole DH, Chandrasekar P, Langston A, Tarantolo SR, Greinix H, Morais de Azevedo W, Reddy V, Boparai N, Pedicone L, Patino H, Durrant S: Posaconazole or fluconazole for prophylaxis in severe graft-versus-host disease. N Engl J Med. 2007 Jan 25;356(4):335-47. [PubMed:17251530 ]
Cornely OA, Maertens J, Winston DJ, Perfect J, Ullmann AJ, Walsh TJ, Helfgott D, Holowiecki J, Stockelberg D, Goh YT, Petrini M, Hardalo C, Suresh R, Angulo-Gonzalez D: Posaconazole vs. fluconazole or itraconazole prophylaxis in patients with neutropenia. N Engl J Med. 2007 Jan 25;356(4):348-59. [PubMed:17251531 ]
Schiller DS, Fung HB: Posaconazole: an extended-spectrum triazole antifungal agent. Clin Ther. 2007 Sep;29(9):1862-86. [PubMed:18035188 ]
Frampton JE, Scott LJ: Posaconazole : a review of its use in the prophylaxis of invasive fungal infections. Drugs. 2008;68(7):993-1016. [PubMed:18457464 ]
Rachwalski EJ, Wieczorkiewicz JT, Scheetz MH: Posaconazole: an oral triazole with an extended spectrum of activity. Ann Pharmacother. 2008 Oct;42(10):1429-38. doi: 10.1345/aph.1L005. Epub 2008 Aug 19. [PubMed:18713852 ]
Li Y, Theuretzbacher U, Clancy CJ, Nguyen MH, Derendorf H: Pharmacokinetic/pharmacodynamic profile of posaconazole. Clin Pharmacokinet. 2010 Jun;49(6):379-96. doi: 10.2165/11319340-000000000-00000. [PubMed:20481649 ]
Bhattacharya M, Rajeshwari K, Dhingra B: Posaconazole. J Postgrad Med. 2010 Apr-Jun;56(2):163-7. doi: 10.4103/0022-3859.65281. [PubMed:20622401 ]

Enzymes

Enzyme Details

1. Cytochrome P450 3A4

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

References

Nagappan V, Deresinski S: Reviews of anti-infective agents: posaconazole: a broad-spectrum triazole antifungal agent. Clin Infect Dis. 2007 Dec 15;45(12):1610-7. doi: 10.1086/523576. [PubMed:18190324 ]
Kharuzhyk SA, Matskevich SA, Filjustin AE, Bogushevich EV, Ugolkova SA: Survey of computed tomography doses and establishment of national diagnostic reference levels in the Republic of Belarus. Radiat Prot Dosimetry. 2010 Apr-May;139(1-3):367-70. doi: 10.1093/rpd/ncq070. Epub 2010 Feb 24. [PubMed:20181649 ]
Kwon DS, Mylonakis E: Posaconazole: a new broad-spectrum antifungal agent. Expert Opin Pharmacother. 2007 Jun;8(8):1167-78. [PubMed:17516880 ]

Transporters

Enzyme Details

1. Multidrug resistance protein 1

General function:: Involved in ATP binding
Specific function:: Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells
Gene Name:: ABCB1
Uniprot ID:: P08183
Molecular weight:: 141477.3

References

Nagappan V, Deresinski S: Reviews of anti-infective agents: posaconazole: a broad-spectrum triazole antifungal agent. Clin Infect Dis. 2007 Dec 15;45(12):1610-7. doi: 10.1086/523576. [PubMed:18190324 ]

Showing metabocard for Posaconazole (HMDB0015392)

MOL for HMDB0015392 (Posaconazole)

3D MOL for HMDB0015392 (Posaconazole)

3D SDF for HMDB0015392 (Posaconazole)

3D-SDF for HMDB0015392 (Posaconazole)

PDB for HMDB0015392 (Posaconazole)

3D PDB for HMDB0015392 (Posaconazole)

SMILES for HMDB0015392 (Posaconazole)

INCHI for HMDB0015392 (Posaconazole)

Structure for HMDB0015392 (Posaconazole)

3D Structure for HMDB0015392 (Posaconazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

Transporters

References