3D structure for N-[(2R)-5-(aminosulfonyl)-2,3-dihydro-1H-inden-2-yl]-2-propylpentanamide (DB07048)

23653514
  -OEChem-10051720553D

49 50  0     1  0  0  0  0  0999 V2000
   -4.9048   -0.6235    0.3575 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2967   -0.0836   -2.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9096    0.2491    0.9477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1874   -1.3100   -0.8949 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471    0.5033   -0.4121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257   -1.7793    1.5209 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9014    1.3068   -1.2710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2159    0.4515   -1.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014    2.4170   -0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332    0.6456   -0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0967    1.7583   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   -0.9288    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877   -0.1316   -0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852   -2.0732    0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1563    0.0282    1.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4966   -0.0951   -0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191    2.1535    0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4269    0.2886    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441   -3.0733   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1294    1.0819    0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1899    1.4050    0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -4.1756    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6367    1.9849    1.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402    1.7407   -2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5153    0.8582   -2.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618   -0.6016   -2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7687    2.7197    0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    3.2898   -1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5138   -1.3780   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4517    0.3642    0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675   -2.6051    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004   -1.6717    1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3190    0.5270    1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6691   -0.5636    2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630   -0.9518   -1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419    3.0210    1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252   -3.5198   -0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722   -2.5675   -1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6429    1.7053   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9822    0.5895    0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9107    1.7063    1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784   -4.8814   -0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219   -4.7316    1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5700   -3.7618    0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1639    1.4060    2.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8097    2.5176    2.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3319    2.7286    1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8091   -1.6883    2.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3141   -2.7519    1.2092 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  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 30  1  0  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 14 19  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 20  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 21  2  0  0  0  0
 17 36  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 23  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07048

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CC2=C(C1)C=C(C=C2)S(N)(=O)=O)NC(=O)C(CCC)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N2O3S/c1-3-5-12(6-4-2)17(20)19-15-9-13-7-8-16(23(18,21)22)11-14(13)10-15/h7-8,11-12,15H,3-6,9-10H2,1-2H3,(H,19,20)(H2,18,21,22)/t15-/m1/s1

> <INCHI_KEY>
XBYJCVDSFWJBSM-OAHLLOKOSA-N

> <FORMULA>
C17H26N2O3S

> <MOLECULAR_WEIGHT>
338.465

> <EXACT_MASS>
338.166413398

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0006484865916331637

> <JCHEM_AVERAGE_POLARIZABILITY>
37.629940243910596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-propyl-N-[(2R)-5-sulfamoyl-2,3-dihydro-1H-inden-2-yl]pentanamide

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.934005191333334

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.148498038895653

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.187800020497644

> <JCHEM_PKA_STRONGEST_BASIC>
-0.48346226206373144

> <JCHEM_POLAR_SURFACE_AREA>
89.25999999999999

> <JCHEM_REFRACTIVITY>
91.47330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-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 N-[(2R)-5-(aminosulfonyl)-2,3-dihydro-1H-inden-2-yl]-2-propylpentanamide (DB07048)

Structure for N-[(2R)-5-(aminosulfonyl)-2,3-dihydro-1H-inden-2-yl]-2-propylpentanamide (DB07048)