3D structure for N-1H-imidazol-2-yl-N'-[4-(1H-imidazol-2-ylamino)phenyl]benzene-1,4-diamine (DB08331)

11370952
  -OEChem-10051721183D

42 45  0     0  0  0  0  0  0999 V2000
   -0.0461    1.9509   -0.1722 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3698    0.5274    0.1679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7841   -0.9386    0.6502 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3809   -0.6581    0.1373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9833   -1.7142    0.5373 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5582   -1.8162   -0.3814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4867    0.0044   -0.7787 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3156    1.5938   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2365    1.2273    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0087    0.8855    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5937   -0.2112    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670    2.5497    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3922    1.5643   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7107    0.2836   -0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2613    0.1698    0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6134    2.1957    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5701    0.8456   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572   -0.0705   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4391   -0.5490    1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521   -0.6870   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0747   -0.8323    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8066   -1.9310   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1338   -1.4135   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6640   -2.6271   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8026   -0.3495   -0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980    2.9207   -0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711    3.5734    0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856    2.3847   -1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943   -0.4760   -0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3836   -0.1017    1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433    2.9515    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4378    1.1480   -1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3118   -1.0992   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4435   -1.3671    1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490    1.3219    0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6562   -1.6784    1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9555    0.1308    0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8559   -2.4488    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8473   -2.2138   -0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0502   -1.9653    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5816   -3.6710   -0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4449    0.1793   -1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 26  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  2 35  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  3 36  1  0  0  0  0
  4 20  1  0  0  0  0
  4 22  1  0  0  0  0
  4 37  1  0  0  0  0
  5 21  1  0  0  0  0
  5 23  1  0  0  0  0
  5 38  1  0  0  0  0
  6 20  2  0  0  0  0
  6 24  1  0  0  0  0
  7 21  2  0  0  0  0
  7 25  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 10 18  1  0  0  0  0
 11 17  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  2  0  0  0  0
 14 29  1  0  0  0  0
 15 19  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08331

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N(C1=NC=CN1)C1=CC=C(NC2=CC=C(NC3=NC=CN3)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17N7/c1-5-15(24-17-19-9-10-20-17)6-2-13(1)23-14-3-7-16(8-4-14)25-18-21-11-12-22-18/h1-12,23H,(H2,19,20,24)(H2,21,22,25)

> <INCHI_KEY>
JHMXUERQMCJRHG-UHFFFAOYSA-N

> <FORMULA>
C18H17N7

> <MOLECULAR_WEIGHT>
331.3745

> <EXACT_MASS>
331.154543579

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
36.03479234853121

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N1-(1H-imidazol-2-yl)-N4-{4-[(1H-imidazol-2-yl)amino]phenyl}benzene-1,4-diamine

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
3.424583106

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.487472295901707

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.885436676491954

> <JCHEM_PKA_STRONGEST_BASIC>
8.936214353626175

> <JCHEM_POLAR_SURFACE_AREA>
93.45

> <JCHEM_REFRACTIVITY>
96.3728

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

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 N-1H-imidazol-2-yl-N'-[4-(1H-imidazol-2-ylamino)phenyl]benzene-1,4-diamine (DB08331)

Structure for N-1H-imidazol-2-yl-N'-[4-(1H-imidazol-2-ylamino)phenyl]benzene-1,4-diamine (DB08331)