3D structure for N1,N2-ETHYLENE-2-METHYLAMINO-4,5,6,7-TETRABROMO-BENZIMIDAZOLE (DB04721)

5326978
  -OEChem-10051720403D

24 26  0     0  0  0  0  0  0999 V2000
    0.7788   -3.2603   -0.0112 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    3.3469   -0.0150 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.8827   -1.9620    0.0535 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2778    1.3523    0.0418 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3525   -0.6705   -0.0505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3097    0.3531   -0.0752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154    1.5259   -0.0519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714   -1.7898   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6308   -1.0681    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763    0.5388   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149   -0.5030   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214    0.8923   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2673    1.3973    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -1.3802   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123    1.4479   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3432   -0.8036    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5140    0.5832    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661   -2.4320    0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770   -2.3262   -0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3368   -1.4099   -0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0690   -1.2507    1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9912    2.3161   -0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3384    1.6200    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2594    1.0974   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04721

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCN2C1=NC1=C(Br)C(Br)=C(Br)C(Br)=C21

> <INCHI_IDENTIFIER>
InChI=1S/C10H7Br4N3/c1-16-2-3-17-9-7(14)5(12)4(11)6(13)8(9)15-10(16)17/h2-3H2,1H3

> <INCHI_KEY>
QHCZROILDUNGRT-UHFFFAOYSA-N

> <FORMULA>
C10H7Br4N3

> <MOLECULAR_WEIGHT>
488.799

> <EXACT_MASS>
484.737347827

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0032174066726898477

> <JCHEM_AVERAGE_POLARIZABILITY>
32.848156299915345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9,10,11,12-tetrabromo-5-methyl-2,5,7-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),6,8,10-tetraene

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
5.1789594863333335

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.508905536254597

> <JCHEM_POLAR_SURFACE_AREA>
21.060000000000002

> <JCHEM_REFRACTIVITY>
82.28930000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.64e-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 N1,N2-ETHYLENE-2-METHYLAMINO-4,5,6,7-TETRABROMO-BENZIMIDAZOLE (DB04721)

Structure for N1,N2-ETHYLENE-2-METHYLAMINO-4,5,6,7-TETRABROMO-BENZIMIDAZOLE (DB04721)