3D structure for 1-(biphenyl-4-ylmethyl)-1H-imidazole (DB08369)

12229396
  -OEChem-10051721193D

32 34  0     0  0  0  0  0  0999 V2000
    3.6685    0.2730   -0.0163 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9083   -1.3960    0.6972 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7871    1.4445    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469    1.0574    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3471    0.3326    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783    0.8357    1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6683    0.9169   -1.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6686    0.4731    1.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786    0.5544   -1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7445   -0.0427    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1352   -0.3168   -1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1448   -0.3902    1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1046   -1.3898   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317    0.9421    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069   -1.3555   -0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4516   -1.7518   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0787    0.5799    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4386   -0.7670   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0389    2.0766   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466    2.0174    0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952    0.9418    2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1773    1.0866   -2.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1747    0.3040    2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926    0.4491   -2.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986    0.0258   -2.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9152   -0.1129    2.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3478   -2.1703   -0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686    1.9968    0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4611   -2.0765   -1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7321   -2.8005   -0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8475    1.3467    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4874   -1.0489   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08369

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C(N1C=CN=C1)C1=CC=C(C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N2/c1-2-4-15(5-3-1)16-8-6-14(7-9-16)12-18-11-10-17-13-18/h1-11,13H,12H2

> <INCHI_KEY>
DLYMRVCQTVOYEW-UHFFFAOYSA-N

> <FORMULA>
C16H14N2

> <MOLECULAR_WEIGHT>
234.2958

> <EXACT_MASS>
234.115698458

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.22605597588912288

> <JCHEM_AVERAGE_POLARIZABILITY>
26.447787020174747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-({[1,1'-biphenyl]-4-yl}methyl)-1H-imidazole

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
3.4501503380000003

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.4655064410348215

> <JCHEM_POLAR_SURFACE_AREA>
17.82

> <JCHEM_REFRACTIVITY>
73.65830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 1-(biphenyl-4-ylmethyl)-1H-imidazole (DB08369)

Structure for 1-(biphenyl-4-ylmethyl)-1H-imidazole (DB08369)