3D structure for N,N-Bis(4-Chlorobenzyl)-1h-1,2,3,4-Tetraazol-5-Amine (DB04037)

447980
  -OEChem-10051720273D

35 37  0     0  0  0  0  0  0999 V2000
    6.4310   -1.3842   -0.6971 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.3723   -1.5013    0.7033 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0069    0.3757    0.0139 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428    2.5021    0.9403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7058    2.4260   -0.8771 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732    3.7070    0.4835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5258    3.7100   -0.5924 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7509   -0.4241    0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293   -0.3698   -1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1623   -0.6623    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447   -0.6533   -0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    1.7558    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4827   -1.7839   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274   -1.8207    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619    0.2363    0.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1468    0.2565   -0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8027   -2.0072   -0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7388   -2.0838    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819    0.0131    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4582   -0.0064   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8024   -1.1087   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7543   -1.1766    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582   -1.3893    1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294    0.0548    1.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2284   -1.3186   -1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7289    0.1638   -1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7174   -2.4974   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490   -2.5404    0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350    1.1075    1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9375    1.1647   -1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0380   -2.8863   -1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552   -3.0007    1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2510    0.7200    0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2398    0.7080   -0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5811    4.5665    0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  2  0  0  0  0
 15 29  1  0  0  0  0
 16 20  2  0  0  0  0
 16 30  1  0  0  0  0
 17 21  2  0  0  0  0
 17 31  1  0  0  0  0
 18 22  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04037

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC=C(CN(CC2=CC=C(Cl)C=C2)C2=NNN=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-22(15-18-20-21-19-15)10-12-3-7-14(17)8-4-12/h1-8H,9-10H2,(H,18,19,20,21)

> <INCHI_KEY>
UOUXILZUBDIWQU-UHFFFAOYSA-N

> <FORMULA>
C15H13Cl2N5

> <MOLECULAR_WEIGHT>
334.203

> <EXACT_MASS>
333.054800855

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.5294625349746549

> <JCHEM_AVERAGE_POLARIZABILITY>
32.78903453248582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-bis[(4-chlorophenyl)methyl]-2H-1,2,3,4-tetrazol-5-amine

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
5.076553807999999

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.948758951293786

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8160561131628122

> <JCHEM_POLAR_SURFACE_AREA>
57.7

> <JCHEM_REFRACTIVITY>
91.2185

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 N,N-Bis(4-Chlorobenzyl)-1h-1,2,3,4-Tetraazol-5-Amine (DB04037)

Structure for N,N-Bis(4-Chlorobenzyl)-1h-1,2,3,4-Tetraazol-5-Amine (DB04037)