3D structure for Chlorpheniramine (DB01114)

2725
  -OEChem-10051719303D

38 39  0     1  0  0  0  0  0999 V2000
    5.7083    0.2573   -0.1519 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264    1.9860   -0.2817 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102   -1.6817    1.0496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901    0.4470   -0.0598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8534    1.3785    1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831    1.4734    1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2348    0.3991   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856   -0.9551   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728    0.1734   -1.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9221    0.5834    1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388   -1.3543   -1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3060    3.3354   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878    1.9849   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2668    0.1298   -1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3161    0.5399    1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1678   -2.6392   -1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885    0.3130   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411   -2.9249    1.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9190   -3.4459    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656    0.9200   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180    0.9713    2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3791    2.3662    1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205    2.1211    1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8189    0.4851    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3193    0.0291   -2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    0.7416    2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273   -0.7187   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257    3.3401   -0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399    4.0165    0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7392    3.7614   -1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6794    0.9699   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202    2.3212   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7441    2.6325    0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -0.0483   -2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659    0.6795    2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7730   -3.0113   -1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176   -3.5136    1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3212   -4.4507    0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  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 16  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  2  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  2  0  0  0  0
 16 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01114

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3

> <INCHI_KEY>
SOYKEARSMXGVTM-UHFFFAOYSA-N

> <FORMULA>
C16H19ClN2

> <MOLECULAR_WEIGHT>
274.788

> <EXACT_MASS>
274.123676325

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9973766974234765

> <JCHEM_AVERAGE_POLARIZABILITY>
30.821200958347674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(4-chlorophenyl)-3-(pyridin-2-yl)propyl]dimethylamine

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
3.5849509150000003

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.474711663883962

> <JCHEM_POLAR_SURFACE_AREA>
16.130000000000003

> <JCHEM_REFRACTIVITY>
80.8503

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$

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 Chlorpheniramine (DB01114)

Structure for Chlorpheniramine (DB01114)