3D structure for 6-chloro-5-(2-piperazin-1-yl-ethyl)-1,3-dihydro-indol-2-one

22181640
  -OEChem-02042013363D

37 39  0     0  0  0  0  0  0999 V2000
   -0.0456    2.9068    0.2473 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1243   -1.2342    0.2856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856   -0.4815   -0.1164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0419   -0.2927    0.3377 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    0.4620    0.4845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8773   -1.4178    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8760    0.8144   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7888   -0.3182    0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3426   -1.5793    0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3414    0.6397   -0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9416    0.1850   -0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070    0.3364   -0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783   -0.6265   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515   -0.7645   -0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512    0.5756    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7986   -1.6145   -0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972    1.5462    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3398    1.6767    0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9844   -0.8137    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8210   -1.0745    1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3986   -2.4035    0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8260    1.3043    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4118    1.4915   -0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944    0.3355    1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3777   -1.2906    0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4096   -2.0636   -0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8468   -2.2379    1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8450    1.6117   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4086    0.2910   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3198    1.1221   -1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0110   -0.5306   -1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9949   -0.4302    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9846   -1.7029   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123   -2.4795    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0043   -1.9103   -1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358    2.6009    0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0682    1.2127    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 19  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 32  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  5 37  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02995

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=C(CCN2CCNCC2)C=C2CC(=O)NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H18ClN3O/c15-12-9-13-11(8-14(19)17-13)7-10(12)1-4-18-5-2-16-3-6-18/h7,9,16H,1-6,8H2,(H,17,19)

> <INCHI_KEY>
LLNIWWGUWKFGLE-UHFFFAOYSA-N

> <FORMULA>
C14H18ClN3O

> <MOLECULAR_WEIGHT>
279.77

> <EXACT_MASS>
279.1138399

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.99422762395928

> <JCHEM_AVERAGE_POLARIZABILITY>
30.24434540502118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-5-[2-(piperazin-1-yl)ethyl]-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
1.3702244770000003

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.04501781626727

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.208159538304885

> <JCHEM_PKA_STRONGEST_BASIC>
9.217674384875947

> <JCHEM_POLAR_SURFACE_AREA>
44.370000000000005

> <JCHEM_REFRACTIVITY>
78.44280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(piperazin-1-yl)-1,2-benzothiazole

> <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 6-chloro-5-(2-piperazin-1-yl-ethyl)-1,3-dihydro-indol-2-one

Structure for 6-chloro-5-(2-piperazin-1-yl-ethyl)-1,3-dihydro-indol-2-one