3D structure for Oxypertine (DB13403)

4640
  -OEChem-10061700213D

57 60  0     0  0  0  0  0  0999 V2000
   -3.9882    3.0089    0.2696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4149    1.8491   -0.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5975   -1.2556   -0.1884 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1949   -0.0711   -0.0919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1131   -2.4550   -0.1701 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8433   -0.0700    0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351   -1.2043   -1.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834   -1.3443   -0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3097    0.0044    1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208   -1.1689   -1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6956   -1.4931    0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1508   -1.6100    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0510   -0.5324    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5095    0.3992    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8116   -2.7773    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2880   -1.0909   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9514    0.8672    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3598   -4.1817    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    0.3576    1.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1743    0.9278   -1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4350   -0.3167   -0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0905    1.6543    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3122    1.0694   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5191    0.8256    1.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4850    1.3957   -1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1573    1.3446    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6535    3.7431   -0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2225    2.1246    0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733   -0.0890    1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5699    0.8473    0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1860   -0.3247   -2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570   -2.0916   -2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317   -0.4670   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0275   -2.2199   -1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589    0.9492    1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334   -0.8184    1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2191   -2.1190   -0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973   -1.0647   -1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084   -0.6376    1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3823   -2.3736    1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8437   -3.1185   -0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0030    1.3331    0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4754   -4.3030   -0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0992   -4.4984    1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1328   -4.8601   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3841   -0.7773   -0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7486   -0.0516    2.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    0.9897   -2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0440    0.7834    2.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9812    1.8024   -1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1778    1.7089    0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6171    4.8050   -0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4121    3.5977   -1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6705    3.4404   -1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0540    2.7613    0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6447    2.6556    1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6296    1.1971    1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 23  1  0  0  0  0
  2 28  1  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 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 41  1  0  0  0  0
  6  9  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 10  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 11  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 24  1  0  0  0  0
 19 47  1  0  0  0  0
 20 25  2  0  0  0  0
 20 48  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  2  0  0  0  0
 24 26  2  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13403

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(OC)C=C2C(NC(C)=C2CCN2CCN(CC2)C2=CC=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29N3O2/c1-17-19(20-15-22(27-2)23(28-3)16-21(20)24-17)9-10-25-11-13-26(14-12-25)18-7-5-4-6-8-18/h4-8,15-16,24H,9-14H2,1-3H3

> <INCHI_KEY>
XCWPUUGSGHNIDZ-UHFFFAOYSA-N

> <FORMULA>
C23H29N3O2

> <MOLECULAR_WEIGHT>
379.504

> <EXACT_MASS>
379.225977186

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
44.73579748448526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6-dimethoxy-2-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
3.924524360666666

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.50787662936742

> <JCHEM_PKA_STRONGEST_BASIC>
8.507515473642622

> <JCHEM_POLAR_SURFACE_AREA>
40.730000000000004

> <JCHEM_REFRACTIVITY>
115.0669

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
forit

> <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 Oxypertine (DB13403)

Structure for Oxypertine (DB13403)