3D structure for N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]imidazo[1,5-a]quinoxalin-4-amine (DB08057)

46937119
  -OEChem-10051721133D

52 56  0     1  0  0  0  0  0999 V2000
   -4.1806   -0.5206   -2.7243 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2056   -0.3880    0.1591 N   0  0  2  0  0  0  0  0  0  0  0  0
    7.0375   -0.5883    0.4358 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0231    2.0758   -0.1680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4221   -0.3050    0.0487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4690    0.7973   -0.1017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6127    4.1892   -0.3949 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3641   -1.2153   -0.7067 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9105   -1.5681   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    0.3505    1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3415    0.6358    0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071   -0.3470    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360   -2.4674   -1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1504    0.8751   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7559    0.8898   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0758   -1.5314    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042   -0.2922    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6789   -1.5042    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493    2.0550   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0934    0.8166   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4194    3.3779   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7167    3.3744   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -0.3242   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7122   -0.7538    1.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6819   -1.0166   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5334   -1.8757    1.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3065   -0.0331    2.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5033   -2.1385   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9289   -2.5680    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3715   -0.5167   -1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8877   -2.3684    0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4184   -1.9417   -1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4051    1.3071    1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664   -0.2421    2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8651    1.0883    1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3727    1.3632    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9997   -0.3630    0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780   -3.2007   -0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1645   -2.2194   -1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6602   -2.9479   -1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236    1.7919   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606   -2.4961    0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271   -2.4369    0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547    3.6899   -0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7151    3.7831   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9751    1.6721   -0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8738   -2.2248    2.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287   -0.1325    2.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670    1.0286    2.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8131   -0.4331    3.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8207   -2.6893   -1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5682   -3.4416    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 37  1  0  0  0  0
  4 15  1  0  0  0  0
  4 19  1  0  0  0  0
  4 21  1  0  0  0  0
  5 17  1  0  0  0  0
  5 20  2  0  0  0  0
  6 20  1  0  0  0  0
  6 23  1  0  0  0  0
  6 46  1  0  0  0  0
  7 21  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 29  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08057

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(C)CN(CCN1)C1=CC=C2N=C(NC3=C(C)C=CC=C3Cl)C3=CN=CN3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23ClN6/c1-14-4-3-5-17(23)21(14)27-22-20-11-24-13-29(20)19-10-16(6-7-18(19)26-22)28-9-8-25-15(2)12-28/h3-7,10-11,13,15,25H,8-9,12H2,1-2H3,(H,26,27)/t15-/m0/s1

> <INCHI_KEY>
VWJPPYCULHDHBB-HNNXBMFYSA-N

> <FORMULA>
C22H23ClN6

> <MOLECULAR_WEIGHT>
406.911

> <EXACT_MASS>
406.167272473

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.7958690247887699

> <JCHEM_AVERAGE_POLARIZABILITY>
44.480260214478776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]imidazo[1,5-a]quinoxalin-4-amine

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.739001335666667

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.324076293187801

> <JCHEM_PKA_STRONGEST_BASIC>
8.96336940385257

> <JCHEM_POLAR_SURFACE_AREA>
57.49

> <JCHEM_REFRACTIVITY>
118.38399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.57e-03 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-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]imidazo[1,5-a]quinoxalin-4-amine (DB08057)

Structure for N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]imidazo[1,5-a]quinoxalin-4-amine (DB08057)