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Showing metabocard for Clocinizine (HMDB0240242)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-11-21 17:42:50 UTC
Update Date2022-03-07 03:18:14 UTC
HMDB IDHMDB0240242
Secondary Accession NumbersNone
Metabolite Identification
Common NameClocinizine
DescriptionClocinizine, also known as chlorcinnarizine, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. In humans, clocinizine is involved in the clocinizine h1-antihistamine action pathway. Clocinizine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on Clocinizine.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240242 (Clocinizine)

      
  Mrv1652311211718422D          

 29 32  0  0  0  0            999 V2000
    0.5353    0.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789    0.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353    1.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    0.3791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932    0.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6079    0.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080   -0.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934   -0.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789   -0.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    2.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    2.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5354    3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789    2.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789    2.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224   -0.8580    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2499   -0.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644   -0.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6788   -0.4456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6789    0.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643    0.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931   -0.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077   -0.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8222   -0.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5365   -0.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2511   -0.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9655   -0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9656    0.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2512    0.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5366    0.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  5  2  0  0  0  0
  9  2  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 10  2  0  0  0  0
 14  3  1  0  0  0  0
  1  4  1  0  0  0  0
  7 15  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
  4 16  1  0  0  0  0
  4 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 25  2  0  0  0  0
 29 24  1  0  0  0  0
M  END
Download

3D MOL for HMDB0240242 (Clocinizine)

HMDB0240242
     RDKit          3D
Clocinizine
 56 59  0  0  0  0  0  0  0  0999 V2000
   -5.6501    0.3913    4.7368 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7909    0.5219    3.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9996   -0.5168    2.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3094   -0.4419    1.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4347    0.6918    0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345    0.7294   -0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3571    0.1044   -1.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6001   -0.4558   -1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3500   -1.0303   -2.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8124   -1.0317   -3.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5805   -0.4794   -3.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8537    0.0862   -2.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3366    0.3645   -0.1528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7016    1.1806    0.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561    0.2499    1.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   -0.1486    0.8592 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1481    1.0206    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5417    0.7730    0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1342   -0.3666    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5309   -0.5344   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3605    0.5022   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7037    0.3273   -0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2521   -0.9490   -0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4119   -1.9964   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732   -1.8168   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8834   -0.4258   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092   -0.6927   -0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    1.7426    1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8997    1.6373    2.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8826   -1.4068    3.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915   -1.2856    1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150    1.8736   -0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0485   -0.4693   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3304   -1.4717   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4210   -1.4855   -4.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2031   -0.5044   -4.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950    0.5034   -3.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744    1.5394    1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2075    2.0725    0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4384    0.7439    2.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478   -0.6400    1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481    1.7111    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569    1.5242    1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545    1.6876    0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5097   -1.2578    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9948    1.5223   -0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692    1.1449   -1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2850   -1.1253   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8093   -3.0191   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4312   -2.6612   -0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690   -1.2759   -0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807    0.4472   -1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557   -1.0062   -1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226   -1.6412   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2759    2.5895    0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5292    2.4538    2.7457 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 16 26  1  0
 26 27  1  0
  5 28  1  0
 28 29  2  0
 29  2  1  0
 12  7  1  0
 27 13  1  0
 25 20  1  0
  3 30  1  0
  4 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 29 56  1  0
M  END
Download

3D SDF for HMDB0240242 (Clocinizine)

      
  Mrv1652311211718422D          

 29 32  0  0  0  0            999 V2000
    0.5353    0.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789    0.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353    1.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    0.3791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932    0.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6079    0.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080   -0.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934   -0.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789   -0.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    2.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    2.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5354    3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789    2.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789    2.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224   -0.8580    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2499   -0.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644   -0.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6788   -0.4456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6789    0.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643    0.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931   -0.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077   -0.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8222   -0.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5365   -0.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2511   -0.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9655   -0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9656    0.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2512    0.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5366    0.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  5  2  0  0  0  0
  9  2  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 10  2  0  0  0  0
 14  3  1  0  0  0  0
  1  4  1  0  0  0  0
  7 15  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
  4 16  1  0  0  0  0
  4 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 25  2  0  0  0  0
 29 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240242

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H27ClN2/c27-25-15-13-24(14-16-25)26(23-11-5-2-6-12-23)29-20-18-28(19-21-29)17-7-10-22-8-3-1-4-9-22/h1-16,26H,17-21H2/b10-7+

> <INCHI_KEY>
ZSQANMZWGKYDER-JXMROGBWSA-N

> <FORMULA>
C26H27ClN2

> <MOLECULAR_WEIGHT>
402.97

> <EXACT_MASS>
402.1862766

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
46.12494377509277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(4-chlorophenyl)(phenyl)methyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine

> <ALOGPS_LOGP>
6.13

> <JCHEM_LOGP>
6.484435816333333

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.394859596616592

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
124.66960000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clocinizine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0240242 (Clocinizine)

HMDB0240242
     RDKit          3D
Clocinizine
 56 59  0  0  0  0  0  0  0  0999 V2000
   -5.6501    0.3913    4.7368 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7909    0.5219    3.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9996   -0.5168    2.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3094   -0.4419    1.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4347    0.6918    0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345    0.7294   -0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3571    0.1044   -1.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6001   -0.4558   -1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3500   -1.0303   -2.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8124   -1.0317   -3.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5805   -0.4794   -3.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8537    0.0862   -2.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3366    0.3645   -0.1528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7016    1.1806    0.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561    0.2499    1.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   -0.1486    0.8592 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1481    1.0206    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5417    0.7730    0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1342   -0.3666    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5309   -0.5344   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3605    0.5022   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7037    0.3273   -0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2521   -0.9490   -0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4119   -1.9964   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732   -1.8168   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8834   -0.4258   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092   -0.6927   -0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    1.7426    1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8997    1.6373    2.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8826   -1.4068    3.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915   -1.2856    1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150    1.8736   -0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0485   -0.4693   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3304   -1.4717   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4210   -1.4855   -4.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2031   -0.5044   -4.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950    0.5034   -3.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744    1.5394    1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2075    2.0725    0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4384    0.7439    2.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478   -0.6400    1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481    1.7111    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569    1.5242    1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545    1.6876    0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5097   -1.2578    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9948    1.5223   -0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692    1.1449   -1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2850   -1.1253   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8093   -3.0191   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4312   -2.6612   -0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690   -1.2759   -0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807    0.4472   -1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557   -1.0062   -1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226   -1.6412   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2759    2.5895    0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5292    2.4538    2.7457 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 16 26  1  0
 26 27  1  0
  5 28  1  0
 28 29  2  0
 29  2  1  0
 12  7  1  0
 27 13  1  0
 25 20  1  0
  3 30  1  0
  4 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 29 56  1  0
M  END
Download

PDB for HMDB0240242 (Clocinizine)

HEADER    PROTEIN                                 21-NOV-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-NOV-17         0                                  
HETATM    1  C   UNK     0       0.999   1.478   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.334   0.708   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.999   3.018   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.333   0.708   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.667   1.478   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.001   0.708   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.002  -0.832   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.668  -1.602   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.334  -0.832   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.333   3.788   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.333   5.328   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.999   6.098   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.334   5.328   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.334   3.788   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0      -4.335  -1.602   0.000  0.00  0.00          Cl+0
HETATM   16  C   UNK     0       2.333  -0.832   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.667  -1.602   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       5.000  -0.832   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       5.001   0.708   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.667   1.478   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.334  -1.602   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.668  -0.832   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.001  -1.602   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.335  -0.832   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.669  -1.602   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.002  -0.832   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.003   0.708   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.669   1.478   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.335   0.708   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    9                                                  
CONECT    3    1   10   14                                                  
CONECT    4    1   16   20                                                  
CONECT    5    6    2                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8    2                                                       
CONECT   10   11    3                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    3                                                       
CONECT   15    7                                                            
CONECT   16   17    4                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   20   18                                                       
CONECT   20   19    4                                                       
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   26   24                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END
Download

3D PDB for HMDB0240242 (Clocinizine)

COMPND    HMDB0240242
HETATM    1 CL1  UNL     1      -5.650   0.391   4.737  1.00  0.00          CL  
HETATM    2  C1  UNL     1      -4.791   0.522   3.195  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.000  -0.517   2.789  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.309  -0.442   1.592  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.435   0.692   0.822  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.635   0.729  -0.466  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.357   0.104  -1.560  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.600  -0.456  -1.352  1.00  0.00           C  
HETATM    9  C8  UNL     1      -5.350  -1.030  -2.368  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.812  -1.032  -3.640  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.581  -0.479  -3.863  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.854   0.086  -2.829  1.00  0.00           C  
HETATM   13  N1  UNL     1      -1.337   0.365  -0.153  1.00  0.00           N  
HETATM   14  C12 UNL     1      -0.702   1.181   0.862  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.156   0.250   1.665  1.00  0.00           C  
HETATM   16  N2  UNL     1       1.309  -0.149   0.859  1.00  0.00           N  
HETATM   17  C14 UNL     1       2.148   1.021   0.772  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.542   0.773   0.386  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.134  -0.367   0.176  1.00  0.00           C  
HETATM   20  C17 UNL     1       5.531  -0.534  -0.209  1.00  0.00           C  
HETATM   21  C18 UNL     1       6.361   0.502  -0.468  1.00  0.00           C  
HETATM   22  C19 UNL     1       7.704   0.327  -0.803  1.00  0.00           C  
HETATM   23  C20 UNL     1       8.252  -0.949  -0.883  1.00  0.00           C  
HETATM   24  C21 UNL     1       7.412  -1.996  -0.622  1.00  0.00           C  
HETATM   25  C22 UNL     1       6.073  -1.817  -0.289  1.00  0.00           C  
HETATM   26  C23 UNL     1       0.883  -0.426  -0.511  1.00  0.00           C  
HETATM   27  C24 UNL     1      -0.609  -0.693  -0.635  1.00  0.00           C  
HETATM   28  C25 UNL     1      -4.231   1.743   1.225  1.00  0.00           C  
HETATM   29  C26 UNL     1      -4.900   1.637   2.413  1.00  0.00           C  
HETATM   30  H1  UNL     1      -3.883  -1.407   3.360  1.00  0.00           H  
HETATM   31  H2  UNL     1      -2.691  -1.286   1.291  1.00  0.00           H  
HETATM   32  H3  UNL     1      -2.615   1.874  -0.669  1.00  0.00           H  
HETATM   33  H4  UNL     1      -5.049  -0.469  -0.363  1.00  0.00           H  
HETATM   34  H5  UNL     1      -6.330  -1.472  -2.195  1.00  0.00           H  
HETATM   35  H6  UNL     1      -5.421  -1.485  -4.409  1.00  0.00           H  
HETATM   36  H7  UNL     1      -3.203  -0.504  -4.881  1.00  0.00           H  
HETATM   37  H8  UNL     1      -1.895   0.503  -3.105  1.00  0.00           H  
HETATM   38  H9  UNL     1      -1.574   1.539   1.502  1.00  0.00           H  
HETATM   39  H10 UNL     1      -0.207   2.073   0.492  1.00  0.00           H  
HETATM   40  H11 UNL     1       0.438   0.744   2.597  1.00  0.00           H  
HETATM   41  H12 UNL     1      -0.448  -0.640   1.951  1.00  0.00           H  
HETATM   42  H13 UNL     1       1.648   1.711   0.026  1.00  0.00           H  
HETATM   43  H14 UNL     1       2.157   1.524   1.764  1.00  0.00           H  
HETATM   44  H15 UNL     1       4.154   1.688   0.264  1.00  0.00           H  
HETATM   45  H16 UNL     1       3.510  -1.258   0.308  1.00  0.00           H  
HETATM   46  H17 UNL     1       5.995   1.522  -0.421  1.00  0.00           H  
HETATM   47  H18 UNL     1       8.369   1.145  -1.012  1.00  0.00           H  
HETATM   48  H19 UNL     1       9.285  -1.125  -1.141  1.00  0.00           H  
HETATM   49  H20 UNL     1       7.809  -3.019  -0.670  1.00  0.00           H  
HETATM   50  H21 UNL     1       5.431  -2.661  -0.084  1.00  0.00           H  
HETATM   51  H22 UNL     1       1.469  -1.276  -0.906  1.00  0.00           H  
HETATM   52  H23 UNL     1       1.081   0.447  -1.159  1.00  0.00           H  
HETATM   53  H24 UNL     1      -0.756  -1.006  -1.691  1.00  0.00           H  
HETATM   54  H25 UNL     1      -0.823  -1.641  -0.055  1.00  0.00           H  
HETATM   55  H26 UNL     1      -4.276   2.590   0.577  1.00  0.00           H  
HETATM   56  H27 UNL     1      -5.529   2.454   2.746  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   29
CONECT    3    4   30
CONECT    4    5    5   31
CONECT    5    6   28
CONECT    6    7   13   32
CONECT    7    8    8   12
CONECT    8    9   33
CONECT    9   10   10   34
CONECT   10   11   35
CONECT   11   12   12   36
CONECT   12   37
CONECT   13   14   27
CONECT   14   15   38   39
CONECT   15   16   40   41
CONECT   16   17   26
CONECT   17   18   42   43
CONECT   18   19   19   44
CONECT   19   20   45
CONECT   20   21   21   25
CONECT   21   22   46
CONECT   22   23   23   47
CONECT   23   24   48
CONECT   24   25   25   49
CONECT   25   50
CONECT   26   27   51   52
CONECT   27   53   54
CONECT   28   29   29   55
CONECT   29   56
END
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SMILES for HMDB0240242 (Clocinizine)

ClC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=CC=C1
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INCHI for HMDB0240242 (Clocinizine)

InChI=1S/C26H27ClN2/c27-25-15-13-24(14-16-25)26(23-11-5-2-6-12-23)29-20-18-28(19-21-29)17-7-10-22-8-3-1-4-9-22/h1-16,26H,17-21H2/b10-7+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
ChlorcinnarizineHMDB
ChlorocinnarizineHMDB
ClocinizineHMDB
Chemical FormulaC26H27ClN2
Average Molecular Weight402.97
Monoisotopic Molecular Weight402.1862766
IUPAC Name1-[(4-chlorophenyl)(phenyl)methyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
Traditional Nameclocinizine
CAS Registry Number298-55-5
SMILES
ClC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C26H27ClN2/c27-25-15-13-24(14-16-25)26(23-11-5-2-6-12-23)29-20-18-28(19-21-29)17-7-10-22-8-3-1-4-9-22/h1-16,26H,17-21H2/b10-7+
InChI KeyZSQANMZWGKYDER-JXMROGBWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Styrene
  • Chlorobenzene
  • Halobenzene
  • Aralkylamine
  • N-alkylpiperazine
  • Aryl chloride
  • Aryl halide
  • 1,4-diazinane
  • Piperazine
  • Tertiary amine
  • Tertiary aliphatic amine
  • Azacycle
  • Organoheterocyclic compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Amine
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP6.13ALOGPS
logP6.48ChemAxon
logS-5.9ALOGPS
pKa (Strongest Basic)7.39ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area6.48 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity124.67 m³·mol⁻¹ChemAxon
Polarizability46.12 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+201.23831661259
AllCCS[M-H]-193.61631661259
DeepCCS[M+H]+191.93730932474
DeepCCS[M-H]-189.57930932474
DeepCCS[M-2H]-223.3530932474
DeepCCS[M+Na]+198.57830932474
AllCCS[M+H]+201.232859911
AllCCS[M+H-H2O]+198.732859911
AllCCS[M+NH4]+203.632859911
AllCCS[M+Na]+204.332859911
AllCCS[M-H]-193.632859911
AllCCS[M+Na-2H]-192.932859911
AllCCS[M+HCOO]-192.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ClocinizineClC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=CC=C14261.4Standard polar33892256
ClocinizineClC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=CC=C13321.8Standard non polar33892256
ClocinizineClC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=CC=C13286.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Clocinizine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clocinizine 10V, Positive-QTOFsplash10-0udi-0110900000-4fc8b4d1b1f54e24123e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clocinizine 20V, Positive-QTOFsplash10-0uxr-2693400000-f90505e34e28628bdda72019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clocinizine 40V, Positive-QTOFsplash10-0gb9-3961000000-eb154e5308a00ff1af082019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clocinizine 10V, Negative-QTOFsplash10-0udi-0000900000-a5885b019d594edd45ef2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clocinizine 20V, Negative-QTOFsplash10-0udr-0051900000-61150ea109eaa3bc6c9c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clocinizine 40V, Negative-QTOFsplash10-05vy-4791000000-e5e35dec9e8a936fcf122019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clocinizine 10V, Positive-QTOFsplash10-0udi-0090200000-12fdb6636bd0928ecad22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clocinizine 20V, Positive-QTOFsplash10-0udi-0090000000-35c9b971bf421f75d3912021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clocinizine 40V, Positive-QTOFsplash10-0udi-0190000000-a9f1933db5febf38cee92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clocinizine 10V, Negative-QTOFsplash10-0udi-0000900000-c772204b4df235aae7ec2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clocinizine 20V, Negative-QTOFsplash10-0udi-2212900000-f2e84ecddb55ed43a3dc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clocinizine 40V, Negative-QTOFsplash10-0w29-6590000000-9183173cb343519e112c2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4525064
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkClocinizine
METLIN IDNot Available
PubChem Compound5375618
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Montgomery LC, Deuster PA: Effects of antihistamine medications on exercise performance. Implications for sportspeople. Sports Med. 1993 Mar;15(3):179-95. [PubMed:7680815 ]