3D structure for 2-(cycloheptylmethyl)-1,1-dioxido-1-benzothiophen-6-yl sulfamate (DB06954)

11245700
  -OEChem-10051720533D

45 47  0     0  0  0  0  0  0999 V2000
    0.2193   -0.2238   -1.0603 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1062   -1.2883    0.0865 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616   -0.3154   -2.4777 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249   -1.3585   -0.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6479    0.1860    0.6375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3847   -2.3009    0.8358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0646   -1.2671   -1.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7553   -1.3837    0.5513 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4524    0.0370   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8985    0.0626   -1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3327    0.1335    1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545    1.1805   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -1.2236   -0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071   -0.9212    1.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3642   -1.2628    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6113   -0.6715    1.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    1.1587   -0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553    2.1137   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674    0.4981   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8345    1.7578    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4190   -0.0682   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013    2.5063    0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3901    0.6870    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0849    1.9637    0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0210   -0.9183   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644    0.1695   -2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4391    0.9385   -0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    1.1324    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863    0.0285    1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911    1.0975   -2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1135    2.1449   -0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4341   -1.3604   -1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -2.0894   -0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8685   -1.9316    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7623   -0.8656    2.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3286   -0.7450    0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6103   -2.3095    0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0410   -1.1029    2.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8112    0.4056    1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721    3.0589    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5800   -1.0540   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5804    3.4927    1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8530    2.5413    1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4059   -0.7496    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9455   -1.4494    1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  5 23  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  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 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 17  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06954

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NS(=O)(=O)OC1=CC=C2C=C(CC3CCCCCC3)S(=O)(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO5S2/c17-24(20,21)22-14-8-7-13-10-15(23(18,19)16(13)11-14)9-12-5-3-1-2-4-6-12/h7-8,10-12H,1-6,9H2,(H2,17,20,21)

> <INCHI_KEY>
BIASYWBGUYOWJR-UHFFFAOYSA-N

> <FORMULA>
C16H21NO5S2

> <MOLECULAR_WEIGHT>
371.472

> <EXACT_MASS>
371.086114167

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00029791312131417254

> <JCHEM_AVERAGE_POLARIZABILITY>
37.60818326856147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(cycloheptylmethyl)-1,1-dioxo-1lambda6-benzothiophen-6-yl sulfamate

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.691933238

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.525780966955324

> <JCHEM_PKA_STRONGEST_BASIC>
-6.008551336357764

> <JCHEM_POLAR_SURFACE_AREA>
103.53

> <JCHEM_REFRACTIVITY>
92.81789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 2-(cycloheptylmethyl)-1,1-dioxido-1-benzothiophen-6-yl sulfamate (DB06954)

Structure for 2-(cycloheptylmethyl)-1,1-dioxido-1-benzothiophen-6-yl sulfamate (DB06954)