3D structure for 1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine (DB06848)

25113123
  -OEChem-10051720513D

53 57  0     0  0  0  0  0  0999 V2000
    4.0059   -1.6614    0.0919 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3348   -0.4367    1.5593 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1091   -2.3381    0.9419 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9538   -1.7668   -2.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5720   -1.6830   -0.7263 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6321    3.9429    0.6119 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360   -1.1204    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8293   -1.5603   -1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981   -0.4548    0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650   -2.2935    1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687   -0.2737    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396   -2.3773   -1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423   -1.3361    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4465   -1.0444    0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5536    1.0530   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7469   -1.4424   -1.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7308   -0.5392    0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8418    1.5898   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9239    0.7979    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374   -0.7303   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0723    3.0162   -0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158    0.6116   -0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2988    0.8823    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8853   -0.2615    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3275    1.5898   -1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8079    2.1575    0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    2.8848   -1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0152    3.1547   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6673   -0.3604    3.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7234   -0.6675   -1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6606   -2.1394   -1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747   -0.2182    1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977    0.5018    0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2678   -3.2656    0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237   -2.1630    2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3148   -2.5685   -2.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6475   -3.3522   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193   -2.2732    1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972   -0.8148    1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7182    1.6560   -0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5639   -1.1551    1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9255    1.2172    0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5481    3.2431   -1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1359    3.1924   -0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8198    4.8986    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6207    3.8782    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4343    1.4156   -1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6908    2.4030    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013    3.7347   -1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148    4.1957   -0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4883   -0.4519    3.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9616   -1.1786    3.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1608    0.5944    3.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 24  1  0  0  0  0
  2 24  1  0  0  0  0
  2 29  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4 16  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6 21  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 23 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06848

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CSC1=C2C=CC=CC2=C(S1)C(=O)N1CCC2(COC3=C2C=C(CN)C=C3)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N2O2S2/c1-28-22-17-5-3-2-4-16(17)20(29-22)21(26)25-10-8-23(9-11-25)14-27-19-7-6-15(13-24)12-18(19)23/h2-7,12H,8-11,13-14,24H2,1H3

> <INCHI_KEY>
VCUDZTCDUDDJGG-UHFFFAOYSA-N

> <FORMULA>
C23H24N2O2S2

> <MOLECULAR_WEIGHT>
424.579

> <EXACT_MASS>
424.127919402

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9945175065875582

> <JCHEM_AVERAGE_POLARIZABILITY>
47.52004128564025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{1'-[3-(methylsulfanyl)-2-benzothiophene-1-carbonyl]-2H-spiro[1-benzofuran-3,4'-piperidin]-5-yl}methanamine

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.744948884333334

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.258634248065729

> <JCHEM_POLAR_SURFACE_AREA>
55.56

> <JCHEM_REFRACTIVITY>
119.89939999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-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 1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine (DB06848)

Structure for 1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine (DB06848)