3D structure for (11S)-8-CHLORO-11-[1-(METHYLSULFONYL)PIPERIDIN-4-YL]-6-PIPERAZIN-1-YL-11H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDINE (DB07216)

9547909
  -OEChem-10051720583D

61 65  0     1  0  0  0  0  0999 V2000
   -4.5813   -1.2555   -3.3551 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4960   -1.5063   -0.0440 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4311   -0.6193    0.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8498   -2.2409   -1.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0402   -0.6501   -0.3374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1574   -1.2438    1.4113 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3916    3.7240   -0.2817 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3975   -3.7334    2.0655 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3322    0.4262   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2819    1.3764   -0.8965 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8150   -0.5609   -1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5241    1.2068    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103   -1.4749   -0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6087    0.2656    0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408    0.6626   -1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908    2.4969    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064    0.0342   -0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922   -0.0545    0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8763    2.2856    1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1201    0.6639   -2.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613    0.9679    1.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4918   -2.5018    1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0926   -1.3196    2.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0326   -0.5478   -1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9028   -2.6662    1.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423    3.3900    2.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5271   -3.6119    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0833   -2.4627    2.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336    0.0702   -3.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1937   -0.5315   -2.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965    4.7618    0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590    4.6490    1.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148   -0.1672    0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621    1.8815   -1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010   -0.0118   -2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9921   -1.1917   -1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    1.8494    1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9502    1.8567   -0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4953   -2.1010   -0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576   -2.1238   -1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4531    0.8722    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272   -0.3096    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3863    1.1392   -3.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295    0.8260    2.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958   -2.4155    0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932   -2.7632    1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6584   -0.3862    2.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5311   -1.4748    3.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8068   -1.0155   -0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1832   -3.3484    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7653   -3.2477    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4805   -2.1421    2.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7325    3.2786    2.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082   -4.5642    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1342   -3.4298   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7126   -2.5687    3.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7510   -2.2304    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3390    0.0931   -4.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0898   -4.4628    1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5015    5.7196    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8649    5.5105    2.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2 25  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 16  1  0  0  0  0
  7 31  2  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 59  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 21  2  0  0  0  0
 19 21  1  0  0  0  0
 19 26  1  0  0  0  0
 20 29  2  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 27  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 28  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 30  2  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 32  2  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 30  1  0  0  0  0
 29 58  1  0  0  0  0
 31 32  1  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07216

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(C2CCN(CC2)S(C)(=O)=O)C2=C(C=C(Cl)C=C2)C(=CC2=C1N=CC=C2)N1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H29ClN4O2S/c1-32(30,31)29-11-6-17(7-12-29)23-20-5-4-19(25)16-21(20)22(28-13-9-26-10-14-28)15-18-3-2-8-27-24(18)23/h2-5,8,15-17,23,26H,6-7,9-14H2,1H3/t23-/m0/s1

> <INCHI_KEY>
ZMGCFGGMTCMSDP-QHCPKHFHSA-N

> <FORMULA>
C24H29ClN4O2S

> <MOLECULAR_WEIGHT>
473.031

> <EXACT_MASS>
472.169974589

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9945760364706429

> <JCHEM_AVERAGE_POLARIZABILITY>
50.167048128135036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-13-chloro-2-(1-methanesulfonylpiperidin-4-yl)-10-(piperazin-1-yl)-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
1.8205063249999993

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.230601454795773

> <JCHEM_POLAR_SURFACE_AREA>
65.54

> <JCHEM_REFRACTIVITY>
129.91179999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e-02 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 (11S)-8-CHLORO-11-[1-(METHYLSULFONYL)PIPERIDIN-4-YL]-6-PIPERAZIN-1-YL-11H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDINE (DB07216)

Structure for (11S)-8-CHLORO-11-[1-(METHYLSULFONYL)PIPERIDIN-4-YL]-6-PIPERAZIN-1-YL-11H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDINE (DB07216)