3D structure for DIMETHYL-(4,5,6,7-TETRABROMO-1H-BENZOIMIDAZOL-2-YL)-AMINE (DB04719)

5326976
  -OEChem-10051720403D

23 24  0     0  0  0  0  0  0999 V2000
   -0.9953    3.3221    0.1236 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485   -3.3125   -0.1194 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9798    1.6989    0.0620 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0030   -1.6463   -0.0519 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3736    1.0429    0.0363 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4661    0.0109   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3663   -1.1783   -0.0435 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508    0.6813    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728   -0.7097   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1196   -0.1019   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1268    1.4290    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432   -1.4133   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279    0.7125    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3382   -0.6834   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3466   -1.0226    0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1669    1.1706   -0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260    1.9897    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1589   -0.5534    1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7757   -1.6394   -0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7913   -1.6710    1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989    1.9968    0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648    1.5050   -1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1954    0.9065   -0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04719

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)C1=NC2=C(Br)C(Br)=C(Br)C(Br)=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H7Br4N3/c1-16(2)9-14-7-5(12)3(10)4(11)6(13)8(7)15-9/h1-2H3,(H,14,15)

> <INCHI_KEY>
SLPJGDQJLTYWCI-UHFFFAOYSA-N

> <FORMULA>
C9H7Br4N3

> <MOLECULAR_WEIGHT>
476.788

> <EXACT_MASS>
472.737347827

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.009843870629764512

> <JCHEM_AVERAGE_POLARIZABILITY>
31.533684972751562

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5,6,7-tetrabromo-N,N-dimethyl-1H-1,3-benzodiazol-2-amine

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
5.1268083639999995

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.77291897222383

> <JCHEM_PKA_STRONGEST_BASIC>
5.004917840993728

> <JCHEM_POLAR_SURFACE_AREA>
31.92

> <JCHEM_REFRACTIVITY>
79.36160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 DIMETHYL-(4,5,6,7-TETRABROMO-1H-BENZOIMIDAZOL-2-YL)-AMINE (DB04719)

Structure for DIMETHYL-(4,5,6,7-TETRABROMO-1H-BENZOIMIDAZOL-2-YL)-AMINE (DB04719)