3D structure for 4-Sulfonamide-[1-(4-Aminobutane)]Benzamide (DB03697)

1758
  -OEChem-10051720203D

35 35  0     0  0  0  0  0  0999 V2000
   -4.7809    0.3269   -0.4998 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191   -1.7741    0.8132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9593    1.7768   -0.5492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0723   -0.4886   -1.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818    0.5146    0.8293 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7739    0.1581   -0.9462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7314   -0.2646    0.8078 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9977    0.3934   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5051    0.3149    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2135    0.4491    1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3448    0.2290   -1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4272   -0.3858    0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0086   -0.6210    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0932    0.0509   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1357   -1.3609   -0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062    0.8003    0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4839   -1.1401   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3543    1.0210    0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7722    1.2797   -0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816   -0.4781   -0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7130   -0.5616    0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8125    1.1963    0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761    1.3452    1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240   -0.4314    1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0545   -0.6553   -1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1522    1.1031   -1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985    1.4366    0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6754   -2.2919   -0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790    1.5638    1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396   -1.9144   -1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8114    1.9489    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9646   -0.6491   -0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0549    0.9739   -0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1973    0.4307    1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2892   -1.1107    0.6394 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  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03697

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCCCCNC(=O)C1=CC=C(C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N3O3S/c12-7-1-2-8-14-11(15)9-3-5-10(6-4-9)18(13,16)17/h3-6H,1-2,7-8,12H2,(H,14,15)(H2,13,16,17)

> <INCHI_KEY>
ZDYFRIZTYRFPJC-UHFFFAOYSA-N

> <FORMULA>
C11H17N3O3S

> <MOLECULAR_WEIGHT>
271.336

> <EXACT_MASS>
271.099062115

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9965211814674073

> <JCHEM_AVERAGE_POLARIZABILITY>
28.611669616256012

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-aminobutyl)-4-sulfamoylbenzamide

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-1.0518334874945

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.474233743592427

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.229231438912496

> <JCHEM_PKA_STRONGEST_BASIC>
9.625911839164544

> <JCHEM_POLAR_SURFACE_AREA>
115.28

> <JCHEM_REFRACTIVITY>
69.6508

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+00 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 4-Sulfonamide-[1-(4-Aminobutane)]Benzamide (DB03697)

Structure for 4-Sulfonamide-[1-(4-Aminobutane)]Benzamide (DB03697)