3D structure for N-(3-Cyclopropyl(5,6,7,8,9,10-Hexahydro-2-Oxo-2h-Cycloocta[B]Pyran-3-Yl)Methyl)Phenylbenzensulfonamide (DB02033)

54687250
  -OEChem-10051719473D

63 67  0     1  0  0  0  0  0999 V2000
   -4.4904   -1.3127    1.0284 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133   -0.6668   -1.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2003    1.1718    2.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577    0.9094   -2.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5388   -0.8555    0.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7977   -2.2806    2.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7022    0.0567    1.7153 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179    3.5185   -0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410    4.3331   -0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787    4.9506   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4063    2.4215    0.2247 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2094    1.1574    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854    2.1562    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0081    0.6215    1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845    0.4707   -1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539   -0.6037    0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021    1.2395    0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8374    2.8290   -0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430   -1.1989   -0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519   -1.1483    1.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3579   -2.4535   -0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624   -0.5571    1.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0710    0.9957    0.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7991   -2.2232   -1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7674   -0.6002    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8278   -1.9842   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063    2.5849   -0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8231    1.6684   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124   -1.9962    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3354   -2.9452    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0813   -1.5844   -1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274   -3.4824   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0733   -2.1215   -2.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965   -3.0707   -1.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    3.2807   -1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140    5.1713    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    5.6722   -1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6620    4.6430   -1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5865    4.1344    0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126    2.8369    1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236    0.7170    1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    3.5529   -1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2135   -0.9744    2.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208   -2.2400    1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -3.2157   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -2.8954   -1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0295    0.4873    2.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6789   -1.0907    2.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393   -1.4033   -2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1140   -3.1252   -1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3260    0.1340   -0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7977   -0.2595    0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751   -2.7811    0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8174   -2.0776   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7940    3.1131   -1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8950    1.5232   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7082    2.0007    2.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2116   -0.1071    2.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4155   -3.2733    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7540   -0.8519   -1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6421   -4.2186    0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9703   -1.8003   -3.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4097   -3.4867   -2.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  1 29  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3 14  1  0  0  0  0
  3 57  1  0  0  0  0
  4 15  2  0  0  0  0
  7 23  1  0  0  0  0
  7 58  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 23  1  0  0  0  0
 17 41  1  0  0  0  0
 18 27  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 24  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 25  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 28  2  0  0  0  0
 24 26  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 59  1  0  0  0  0
 31 33  2  0  0  0  0
 31 60  1  0  0  0  0
 32 34  2  0  0  0  0
 32 61  1  0  0  0  0
 33 34  1  0  0  0  0
 33 62  1  0  0  0  0
 34 63  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02033

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=C([C@@H](C2CC2)C2=CC=CC(NS(=O)(=O)C3=CC=CC=C3)=C2)C(=O)OC2=C1CCCCCC2

> <INCHI_IDENTIFIER>
InChI=1S/C27H29NO5S/c29-26-22-13-6-1-2-7-14-23(22)33-27(30)25(26)24(18-15-16-18)19-9-8-10-20(17-19)28-34(31,32)21-11-4-3-5-12-21/h3-5,8-12,17-18,24,28-29H,1-2,6-7,13-16H2/t24-/m0/s1

> <INCHI_KEY>
GDRNWAKVNIROCG-DEOSSOPVSA-N

> <FORMULA>
C27H29NO5S

> <MOLECULAR_WEIGHT>
479.588

> <EXACT_MASS>
479.176643733

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6857480197158978

> <JCHEM_AVERAGE_POLARIZABILITY>
51.91791819825211

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3-[(S)-cyclopropyl({4-hydroxy-2-oxo-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-3-yl})methyl]phenyl}benzenesulfonamide

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
5.2014147746666675

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.902761179146876

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.890833724763672

> <JCHEM_PKA_STRONGEST_BASIC>
-6.323610454405372

> <JCHEM_POLAR_SURFACE_AREA>
92.7

> <JCHEM_REFRACTIVITY>
132.395

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-03 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 N-(3-Cyclopropyl(5,6,7,8,9,10-Hexahydro-2-Oxo-2h-Cycloocta[B]Pyran-3-Yl)Methyl)Phenylbenzensulfonamide (DB02033)

Structure for N-(3-Cyclopropyl(5,6,7,8,9,10-Hexahydro-2-Oxo-2h-Cycloocta[B]Pyran-3-Yl)Methyl)Phenylbenzensulfonamide (DB02033)