3D structure for 3-(4-Phenylamino-Phenylamino)-2-(1h-Tetrazol-5-Yl)-Acrylonitrile (DB04430)

5288260
  -OEChem-10051720353D

36 38  0     0  0  0  0  0  0999 V2000
   -3.7456   -1.1751    0.3765 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -0.4038    0.0709 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5263   -1.3645   -0.2893 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    0.2553   -0.1699 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7794   -1.8089   -0.4606 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7468   -0.8834   -0.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7309    3.3631    0.4231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527   -0.9815    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4084   -0.5977    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081   -2.0659    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8137    0.2952    0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8437   -0.3447    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -1.8741   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341    0.4871    0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0416   -0.4859    0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7317    0.6181   -0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1274    0.3357    0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8175    1.4397   -1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5039    0.7437    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0155    1.2986   -0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8307    0.9518    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -0.0865   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264    2.2835    0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0125   -2.0939    0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9144   -3.0654   -0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4445    1.1542    0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168   -2.7279   -0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795    1.5011    0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452   -1.2420   -0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1409   -1.2318    1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8186    0.7357   -1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0602    0.2258    1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7322    2.1862   -2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938    1.6197    0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8613    1.9375   -0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9836   -2.7884   -0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  1 24  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  2 29  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  2  0  0  0  0
  4  6  2  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 36  1  0  0  0  0
  7 23  3  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  2  0  0  0  0
 11 26  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 20  2  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04430

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N#C\C(=C\NC1=CC=C(NC2=CC=CC=C2)C=C1)C1=NNN=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13N7/c17-10-12(16-20-22-23-21-16)11-18-13-6-8-15(9-7-13)19-14-4-2-1-3-5-14/h1-9,11,18-19H,(H,20,21,22,23)/b12-11-

> <INCHI_KEY>
FLPLCJJGNZGOAW-QXMHVHEDSA-N

> <FORMULA>
C16H13N7

> <MOLECULAR_WEIGHT>
303.3213

> <EXACT_MASS>
303.123243451

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9842354757669541

> <JCHEM_AVERAGE_POLARIZABILITY>
32.019150713319775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3-{[4-(phenylamino)phenyl]amino}-2-(2H-1,2,3,4-tetrazol-5-yl)prop-2-enenitrile

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
3.198597059

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.310932724712112

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.204188023214402

> <JCHEM_PKA_STRONGEST_BASIC>
2.1503885497996884

> <JCHEM_POLAR_SURFACE_AREA>
102.31

> <JCHEM_REFRACTIVITY>
90.78920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 3-(4-Phenylamino-Phenylamino)-2-(1h-Tetrazol-5-Yl)-Acrylonitrile (DB04430)

Structure for 3-(4-Phenylamino-Phenylamino)-2-(1h-Tetrazol-5-Yl)-Acrylonitrile (DB04430)