3D structure for (2R)-2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine (DB07857)

15602983
  -OEChem-10311712473D

37 39  0     1  0  0  0  0  0999 V2000
    5.6447    2.8813   -0.0860 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0320   -3.8313   -0.4262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5118    1.6831   -0.5872 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0330    0.7756    0.2559 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5638   -1.5041    0.2913 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1671   -0.9877    0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104   -0.3807    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877   -2.6754   -0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -1.1211    1.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -0.3727   -0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4467   -0.0249    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668    0.3675    1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2386   -0.1782   -1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975   -0.6398    1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892    0.1087   -1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7924    0.4698   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8150    1.3868    1.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869    0.8410   -1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4751    1.6236    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1701    1.5422   -0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9745    0.0361    0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7121   -1.9381    1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7269   -2.3936   -1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326   -2.9893   -0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -1.5967    2.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647   -0.2657   -1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563    0.1890    2.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0312   -0.7466   -1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438   -0.7514    2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9102    0.5690   -1.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0544   -3.5786   -0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1179   -4.1043    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    1.9887    2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6903    1.0176   -2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6333    2.2171   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1216   -0.7869    1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1314    2.3746   -0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  3 37  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
 10 15  2  0  0  0  0
 10 26  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 27  1  0  0  0  0
 13 18  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07857

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HWVGILTYGZFGLR-QGZVFWFLSA-N/SDF?record_type=3d

> <SMILES>
NC[C@@H](C1=CC=C(Cl)C=C1)C1=CC=C(C=C1)C1=CNN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16ClN3/c18-16-7-5-14(6-8-16)17(9-19)13-3-1-12(2-4-13)15-10-20-21-11-15/h1-8,10-11,17H,9,19H2,(H,20,21)/t17-/m1/s1

> <INCHI_KEY>
HWVGILTYGZFGLR-QGZVFWFLSA-N

> <FORMULA>
C17H16ClN3

> <MOLECULAR_WEIGHT>
297.782

> <EXACT_MASS>
297.103275234

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
32.22829808497066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethan-1-amine

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
3.441906286333333

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.632422749482494

> <JCHEM_PKA_STRONGEST_BASIC>
9.680612078719834

> <JCHEM_POLAR_SURFACE_AREA>
54.7

> <JCHEM_REFRACTIVITY>
87.4814

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for (2R)-2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine (DB07857)

Structure for (2R)-2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine (DB07857)