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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:50:05 UTC

Update Date

2021-09-26 23:04:32 UTC

HMDB ID

HMDB0252132

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Evacetrapib

Description

Evacetrapib belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom). Based on a literature review a significant number of articles have been published on Evacetrapib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Evacetrapib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Evacetrapib is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112111502D          

 45 49  0  0  0  0            999 V2000
   -1.5519    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -1.7427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   -2.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577   -3.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461   -2.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508   -3.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8672   -4.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789   -4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741   -3.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720   -4.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884   -5.5959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2604   -4.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    0.9154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577    1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741    2.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858    2.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1070    3.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5001    4.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049    4.7686    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0612    3.6027    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389    4.8122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2646    1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3955    0.6637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8509    0.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -2.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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  5 12  1  0  0  0  0
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 20 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
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 25 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 23 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 39 43  1  0  0  0  0
 41 44  1  0  0  0  0
  4 45  1  0  0  0  0
M  END

HMDB0252132
     RDKit          3D
Evacetrapib
 81 85  0  0  0  0  0  0  0  0999 V2000
    0.0717    5.0351   -2.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741    3.9112   -1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150    3.5909   -1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    2.5396   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8330    2.1769   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5097    1.8061    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425    2.1052    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2878    3.1690   -0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9510    1.4642    0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8778    0.6961    0.2570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406   -0.6035   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2447   -2.0675   -1.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9837    0.4354    2.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5137   -1.7659    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7466   -2.9614   -0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598   -1.8846   -1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0338   -1.2963    0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5731   -2.0336   -2.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1895   -3.3846   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159   -0.9330    1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1729   -0.0923    0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5903   -3.0356   -1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4998   -0.9969   -1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697   -2.2137   -2.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
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 15 17  1  0
 15 18  1  0
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 19 20  1  0
 20 21  1  0
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 21 24  1  0
 20 25  2  0
 10 26  1  0
 26 27  1  0
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 28 29  1  0
 29 30  1  0
 29 31  1  0
  9 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
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  8  2  1  0
 25 12  1  0
 31 26  2  0
 45 37  1  0
 35  6  1  0
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 39 75  1  0
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 43 77  1  0
 44 78  1  0
 44 79  1  0
 45 80  1  0
 45 81  1  0
M  END

  Mrv1652309112111502D          

 45 49  0  0  0  0            999 V2000
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   -0.8374   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2884   -5.5959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2604   -4.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    0.9154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577    1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741    2.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858    2.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022    3.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070    3.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    3.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789    2.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    4.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049    4.7686    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0612    3.6027    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389    4.8122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861    3.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745    3.8147    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430    4.3599    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5293    2.7832    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646    1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3955    0.6637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701    1.1386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270    1.9270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8509    0.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -2.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 23 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 39 43  1  0  0  0  0
 41 44  1  0  0  0  0
  4 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252132

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1N=NC(=N1)N(CC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1CCCN(CC2CCC(CC2)C(O)=O)C2=C(C)C=C(C)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C31H36F6N6O2/c1-18-11-19(2)27-25(12-18)26(5-4-10-42(27)16-20-6-8-22(9-7-20)28(44)45)43(29-38-40-41(3)39-29)17-21-13-23(30(32,33)34)15-24(14-21)31(35,36)37/h11-15,20,22,26H,4-10,16-17H2,1-3H3,(H,44,45)

> <INCHI_KEY>
IHIUGIVXARLYHP-UHFFFAOYSA-N

> <FORMULA>
C31H36F6N6O2

> <MOLECULAR_WEIGHT>
638.659

> <EXACT_MASS>
638.280393401

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
60.87486899940781

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[5-({[3,5-bis(trifluoromethyl)phenyl]methyl}(2-methyl-2H-1,2,3,4-tetrazol-5-yl)amino)-7,9-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]methyl}cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
5.73

> <JCHEM_LOGP>
7.025745919308903

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.340583285469469

> <JCHEM_PKA_STRONGEST_BASIC>
6.107780712910838

> <JCHEM_POLAR_SURFACE_AREA>
87.38000000000001

> <JCHEM_REFRACTIVITY>
172.47939999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
evacetrapib

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252132
     RDKit          3D
Evacetrapib
 81 85  0  0  0  0  0  0  0  0999 V2000
    0.0717    5.0351   -2.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741    3.9112   -1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150    3.5909   -1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    2.5396   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8330    2.1769   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5097    1.8061    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425    2.1052    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2878    3.1690   -0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9510    1.4642    0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8778    0.6961    0.2570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406   -0.6035   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079   -1.4071   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7466   -2.9614   -0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598   -1.8846   -1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9922    4.8722   -2.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2612    3.2517   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295    3.3653   -0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0338   -1.2963    0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5731   -2.0336   -2.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1895   -3.3846   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159   -0.9330    1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4692    4.6885    0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8222    3.9079    1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7965    3.5198    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499    1.9603    2.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595    0.8428    3.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169   -0.2525    3.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187   -0.9813    2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104   -0.3730    2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1276    1.3009    2.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1729   -0.0923    0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349    0.3664   -1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814   -1.4695   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -2.2862    1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846   -3.2994    0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058   -1.4477    2.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2682   -3.1871    2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8821   -3.7186    0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8866   -0.8690    2.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2917   -3.9807   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903   -3.0356   -1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4998   -0.9969   -1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697   -2.2137   -2.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
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 45 80  1  0
 45 81  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.897   0.017   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.563  -0.753   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.563  -2.293   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.230  -3.063   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.104  -2.293   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.104  -0.753   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.230   0.017   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.308   0.207   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.810  -0.135   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.478  -1.523   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.810  -2.910   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.308  -3.253   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.965  -4.754   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.094  -5.802   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.566  -5.348   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.695  -6.395   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.352  -7.897   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.881  -8.351   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.752  -7.303   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.481  -8.944   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.138 -10.446   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       7.953  -8.490   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       1.965   1.709   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       3.094   2.756   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.752   4.258   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.280   4.712   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.937   6.213   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.066   7.260   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.538   6.806   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.881   5.305   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.667   7.854   0.000  0.00  0.00           C+0
HETATM   32  F   UNK     0       5.796   8.901   0.000  0.00  0.00           F+0
HETATM   33  F   UNK     0       5.714   6.725   0.000  0.00  0.00           F+0
HETATM   34  F   UNK     0       3.619   8.983   0.000  0.00  0.00           F+0
HETATM   35  C   UNK     0      -0.534   6.667   0.000  0.00  0.00           C+0
HETATM   36  F   UNK     0      -2.006   7.121   0.000  0.00  0.00           F+0
HETATM   37  F   UNK     0      -0.080   8.138   0.000  0.00  0.00           F+0
HETATM   38  F   UNK     0      -0.988   5.195   0.000  0.00  0.00           F+0
HETATM   39  C   UNK     0       0.494   2.163   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      -0.738   1.239   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0      -1.998   2.125   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0      -1.544   3.597   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      -0.004   3.620   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      -3.455   1.628   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.230  -4.603   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   45                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   23                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    5   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    8   24   39                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29   25                                                       
CONECT   31   29   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31                                                            
CONECT   35   27   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
CONECT   39   23   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42   39                                                       
CONECT   44   41                                                            
CONECT   45    4                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0252132
HETATM    1  C1  UNL     1       0.072   5.035  -2.105  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.574   3.911  -1.297  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.915   3.591  -1.298  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.437   2.540  -0.559  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.833   2.177  -0.418  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.510   1.806   0.204  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.143   2.105   0.232  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.288   3.169  -0.534  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.951   1.464   0.970  1.00  0.00           C  
HETATM   10  N1  UNL     1      -1.878   0.696   0.257  1.00  0.00           N  
HETATM   11  C10 UNL     1      -1.641  -0.604  -0.290  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.908  -1.407  -0.491  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.245  -2.068  -1.622  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.419  -2.793  -1.729  1.00  0.00           C  
HETATM   15  C14 UNL     1      -4.809  -3.530  -2.972  1.00  0.00           C  
HETATM   16  F1  UNL     1      -5.326  -2.650  -3.868  1.00  0.00           F  
HETATM   17  F2  UNL     1      -3.746  -4.268  -3.454  1.00  0.00           F  
HETATM   18  F3  UNL     1      -5.827  -4.445  -2.675  1.00  0.00           F  
HETATM   19  C15 UNL     1      -5.266  -2.823  -0.612  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.938  -2.152   0.549  1.00  0.00           C  
HETATM   21  C17 UNL     1      -5.855  -2.159   1.751  1.00  0.00           C  
HETATM   22  F4  UNL     1      -5.575  -1.018   2.516  1.00  0.00           F  
HETATM   23  F5  UNL     1      -5.658  -3.244   2.555  1.00  0.00           F  
HETATM   24  F6  UNL     1      -7.162  -2.001   1.321  1.00  0.00           F  
HETATM   25  C18 UNL     1      -3.756  -1.439   0.617  1.00  0.00           C  
HETATM   26  C19 UNL     1      -3.195   1.235   0.024  1.00  0.00           C  
HETATM   27  N2  UNL     1      -4.206   0.807  -0.722  1.00  0.00           N  
HETATM   28  N3  UNL     1      -5.222   1.643  -0.606  1.00  0.00           N  
HETATM   29  N4  UNL     1      -4.912   2.629   0.207  1.00  0.00           N  
HETATM   30  C20 UNL     1      -5.787   3.725   0.566  1.00  0.00           C  
HETATM   31  N5  UNL     1      -3.672   2.387   0.596  1.00  0.00           N  
HETATM   32  C21 UNL     1      -0.486   1.004   2.318  1.00  0.00           C  
HETATM   33  C22 UNL     1       0.552   0.004   2.490  1.00  0.00           C  
HETATM   34  C23 UNL     1       1.984   0.435   2.243  1.00  0.00           C  
HETATM   35  N6  UNL     1       2.242   0.728   0.864  1.00  0.00           N  
HETATM   36  C24 UNL     1       3.167   0.145  -0.032  1.00  0.00           C  
HETATM   37  C25 UNL     1       2.871  -1.353  -0.330  1.00  0.00           C  
HETATM   38  C26 UNL     1       2.948  -2.282   0.801  1.00  0.00           C  
HETATM   39  C27 UNL     1       4.353  -2.333   1.436  1.00  0.00           C  
HETATM   40  C28 UNL     1       5.402  -2.729   0.433  1.00  0.00           C  
HETATM   41  C29 UNL     1       6.514  -1.766   0.387  1.00  0.00           C  
HETATM   42  O1  UNL     1       6.885  -1.139  -0.635  1.00  0.00           O  
HETATM   43  O2  UNL     1       7.225  -1.513   1.561  1.00  0.00           O  
HETATM   44  C30 UNL     1       4.747  -2.961  -0.890  1.00  0.00           C  
HETATM   45  C31 UNL     1       3.860  -1.885  -1.385  1.00  0.00           C  
HETATM   46  H1  UNL     1       0.648   5.125  -3.064  1.00  0.00           H  
HETATM   47  H2  UNL     1      -0.992   4.872  -2.419  1.00  0.00           H  
HETATM   48  H3  UNL     1       0.136   5.970  -1.556  1.00  0.00           H  
HETATM   49  H4  UNL     1       2.645   4.146  -1.886  1.00  0.00           H  
HETATM   50  H5  UNL     1       4.467   1.851  -1.222  1.00  0.00           H  
HETATM   51  H6  UNL     1       4.224   2.135   0.639  1.00  0.00           H  
HETATM   52  H7  UNL     1       4.261   3.252  -0.487  1.00  0.00           H  
HETATM   53  H8  UNL     1      -1.329   3.365  -0.480  1.00  0.00           H  
HETATM   54  H9  UNL     1      -1.585   2.400   1.293  1.00  0.00           H  
HETATM   55  H10 UNL     1      -1.246  -0.526  -1.362  1.00  0.00           H  
HETATM   56  H11 UNL     1      -1.034  -1.296   0.285  1.00  0.00           H  
HETATM   57  H12 UNL     1      -2.573  -2.034  -2.480  1.00  0.00           H  
HETATM   58  H13 UNL     1      -6.189  -3.385  -0.668  1.00  0.00           H  
HETATM   59  H14 UNL     1      -3.516  -0.933   1.527  1.00  0.00           H  
HETATM   60  H15 UNL     1      -5.469   4.689   0.082  1.00  0.00           H  
HETATM   61  H16 UNL     1      -5.822   3.908   1.663  1.00  0.00           H  
HETATM   62  H17 UNL     1      -6.797   3.520   0.165  1.00  0.00           H  
HETATM   63  H18 UNL     1      -0.050   1.960   2.792  1.00  0.00           H  
HETATM   64  H19 UNL     1      -1.359   0.843   3.017  1.00  0.00           H  
HETATM   65  H20 UNL     1       0.517  -0.253   3.620  1.00  0.00           H  
HETATM   66  H21 UNL     1       0.319  -0.981   2.056  1.00  0.00           H  
HETATM   67  H22 UNL     1       2.610  -0.373   2.647  1.00  0.00           H  
HETATM   68  H23 UNL     1       2.128   1.301   2.952  1.00  0.00           H  
HETATM   69  H24 UNL     1       4.173  -0.092   0.264  1.00  0.00           H  
HETATM   70  H25 UNL     1       2.935   0.366  -1.120  1.00  0.00           H  
HETATM   71  H26 UNL     1       1.881  -1.470  -0.798  1.00  0.00           H  
HETATM   72  H27 UNL     1       2.239  -2.286   1.601  1.00  0.00           H  
HETATM   73  H28 UNL     1       2.885  -3.299   0.311  1.00  0.00           H  
HETATM   74  H29 UNL     1       4.606  -1.448   2.014  1.00  0.00           H  
HETATM   75  H30 UNL     1       4.268  -3.187   2.168  1.00  0.00           H  
HETATM   76  H31 UNL     1       5.882  -3.719   0.709  1.00  0.00           H  
HETATM   77  H32 UNL     1       6.887  -0.869   2.261  1.00  0.00           H  
HETATM   78  H33 UNL     1       4.292  -3.981  -0.922  1.00  0.00           H  
HETATM   79  H34 UNL     1       5.590  -3.036  -1.649  1.00  0.00           H  
HETATM   80  H35 UNL     1       4.500  -0.997  -1.648  1.00  0.00           H  
HETATM   81  H36 UNL     1       3.370  -2.214  -2.308  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3    3    8
CONECT    3    4   49
CONECT    4    5    6    6
CONECT    5   50   51   52
CONECT    6    7   35
CONECT    7    8    8    9
CONECT    8   53
CONECT    9   10   32   54
CONECT   10   11   26
CONECT   11   12   55   56
CONECT   12   13   13   25
CONECT   13   14   57
CONECT   14   15   19   19
CONECT   15   16   17   18
CONECT   19   20   58
CONECT   20   21   25   25
CONECT   21   22   23   24
CONECT   25   59
CONECT   26   27   31   31
CONECT   27   28   28
CONECT   28   29
CONECT   29   30   31
CONECT   30   60   61   62
CONECT   32   33   63   64
CONECT   33   34   65   66
CONECT   34   35   67   68
CONECT   35   36
CONECT   36   37   69   70
CONECT   37   38   45   71
CONECT   38   39   72   73
CONECT   39   40   74   75
CONECT   40   41   44   76
CONECT   41   42   42   43
CONECT   43   77
CONECT   44   45   78   79
CONECT   45   80   81
END

HMDB0252132
     RDKit          3D
Evacetrapib
 81 85  0  0  0  0  0  0  0  0999 V2000
    0.0717    5.0351   -2.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741    3.9112   -1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150    3.5909   -1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    2.5396   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8330    2.1769   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5097    1.8061    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425    2.1052    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2878    3.1690   -0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9510    1.4642    0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8778    0.6961    0.2570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406   -0.6035   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079   -1.4071   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2447   -2.0675   -1.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4187   -2.7933   -1.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8089   -3.5305   -2.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3262   -2.6502   -3.8680 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7461   -4.2681   -3.4542 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8269   -4.4448   -2.6748 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2664   -2.8226   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9381   -2.1524    0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8554   -2.1591    1.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5752   -1.0179    2.5155 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6585   -3.2442    2.5552 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1618   -2.0008    1.3212 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7562   -1.4393    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1950    1.2346    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2062    0.8066   -0.7220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224    1.6434   -0.6059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9118    2.6290    0.2067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7873    3.7249    0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6724    2.3874    0.5957 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858    1.0045    2.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5515    0.0041    2.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9837    0.4354    2.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417    0.7276    0.8645 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669    0.1450   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706   -1.3528   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478   -2.2824    0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3533   -2.3330    1.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4017   -2.7287    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5137   -1.7659    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8845   -1.1394   -0.6347 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2253   -1.5133    1.5606 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7466   -2.9614   -0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598   -1.8846   -1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481    5.1246   -3.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922    4.8722   -2.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361    5.9695   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6446    4.1463   -1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4666    1.8514   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2242    2.1350    0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2612    3.2517   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295    3.3653   -0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852    2.4000    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460   -0.5260   -1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0338   -1.2963    0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5731   -2.0336   -2.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1895   -3.3846   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159   -0.9330    1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4692    4.6885    0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8222    3.9079    1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7965    3.5198    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499    1.9603    2.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595    0.8428    3.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169   -0.2525    3.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187   -0.9813    2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104   -0.3730    2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1276    1.3009    2.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1729   -0.0923    0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349    0.3664   -1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814   -1.4695   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -2.2862    1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846   -3.2994    0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058   -1.4477    2.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2682   -3.1871    2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8821   -3.7186    0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8866   -0.8690    2.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2917   -3.9807   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903   -3.0356   -1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4998   -0.9969   -1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697   -2.2137   -2.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 14 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 20 25  2  0
 10 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
  9 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 40 44  1  0
 44 45  1  0
  8  2  1  0
 25 12  1  0
 31 26  2  0
 45 37  1  0
 35  6  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  5 50  1  0
  5 51  1  0
  5 52  1  0
  8 53  1  0
  9 54  1  0
 11 55  1  0
 11 56  1  0
 13 57  1  0
 19 58  1  0
 25 59  1  0
 30 60  1  0
 30 61  1  0
 30 62  1  0
 32 63  1  0
 32 64  1  0
 33 65  1  0
 33 66  1  0
 34 67  1  0
 34 68  1  0
 36 69  1  0
 36 70  1  0
 37 71  1  0
 38 72  1  0
 38 73  1  0
 39 74  1  0
 39 75  1  0
 40 76  1  0
 43 77  1  0
 44 78  1  0
 44 79  1  0
 45 80  1  0
 45 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₁H₃₆F₆N₆O₂

Average Molecular Weight

638.659

Monoisotopic Molecular Weight

638.280393401

IUPAC Name

4-{[5-({[3,5-bis(trifluoromethyl)phenyl]methyl}(2-methyl-2H-1,2,3,4-tetrazol-5-yl)amino)-7,9-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]methyl}cyclohexane-1-carboxylic acid

Traditional Name

evacetrapib

CAS Registry Number

Not Available

SMILES

CN1N=NC(=N1)N(CC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1CCCN(CC2CCC(CC2)C(O)=O)C2=C(C)C=C(C)C=C12

InChI Identifier

InChI=1S/C31H36F6N6O2/c1-18-11-19(2)27-25(12-18)26(5-4-10-42(27)16-20-6-8-22(9-7-20)28(44)45)43(29-38-40-41(3)39-29)17-21-13-23(30(32,33)34)15-24(14-21)31(35,36)37/h11-15,20,22,26H,4-10,16-17H2,1-3H3,(H,44,45)

InChI Key

IHIUGIVXARLYHP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzazepines

Sub Class

Not Available

Direct Parent

Benzazepines

Alternative Parents

Substituents

Benzazepine
Trifluoromethylbenzene
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Benzylamine
Azepine
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Azole
Heteroaromatic compound
Tetrazole
Amino acid or derivatives
Amino acid
Tertiary amine
Azacycle
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Amine
Alkyl halide
Carbonyl group
Organooxygen compound
Alkyl fluoride
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organohalogen compound
Organofluoride
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0252132)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.73	ALOGPS
logP	7.03	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.34	ChemAxon
pKa (Strongest Basic)	6.11	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	87.38 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	172.48 m³·mol⁻¹	ChemAxon
Polarizability	60.87 Å³	ChemAxon
Number of Rings	5	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-2H]-	269.213	30932474
DeepCCS	[M+Na]+	243.775	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Evacetrapib	CN1N=NC(=N1)N(CC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1CCCN(CC2CCC(CC2)C(O)=O)C2=C(C)C=C(C)C=C12	3506.6	Standard polar	33892256
Evacetrapib	CN1N=NC(=N1)N(CC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1CCCN(CC2CCC(CC2)C(O)=O)C2=C(C)C=C(C)C=C12	3726.5	Standard non polar	33892256
Evacetrapib	CN1N=NC(=N1)N(CC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1CCCN(CC2CCC(CC2)C(O)=O)C2=C(C)C=C(C)C=C12	3770.2	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 - Evacetrapib GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Evacetrapib GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	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 - Evacetrapib 10V, Positive-QTOF	splash10-000i-0000009000-bf3556c4874498b9771e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Evacetrapib 20V, Positive-QTOF	splash10-0079-1100129000-9f3138c4a88874aecedd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Evacetrapib 40V, Positive-QTOF	splash10-0006-9101300000-57350aad2cdd55fcbc17	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Evacetrapib 10V, Negative-QTOF	splash10-000i-2001009000-0e6d36559a05fc45a936	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Evacetrapib 20V, Negative-QTOF	splash10-0019-7100195000-fa1c76292d7ebb23cc98	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Evacetrapib 40V, Negative-QTOF	splash10-001i-9084485000-20174ed7d1c6bb7d8c4b	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

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

29394217

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Evacetrapib

METLIN ID

Not Available

PubChem Compound

75299874

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Evacetrapib (HMDB0252132)

MOL for HMDB0252132 (Evacetrapib)

3D MOL for HMDB0252132 (Evacetrapib)

3D SDF for HMDB0252132 (Evacetrapib)

3D-SDF for HMDB0252132 (Evacetrapib)

PDB for HMDB0252132 (Evacetrapib)

3D PDB for HMDB0252132 (Evacetrapib)

SMILES for HMDB0252132 (Evacetrapib)

INCHI for HMDB0252132 (Evacetrapib)

Structure for HMDB0252132 (Evacetrapib)

3D Structure for HMDB0252132 (Evacetrapib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra