3D structure for N-(2-Aminoethyl)-5-Chloroisoquinoline-8-Sulfonamide (DB03693)

129236
  -OEChem-10051720203D

30 31  0     0  0  0  0  0  0999 V2000
    3.6563    2.3381    0.8500 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249   -0.2698   -1.5473 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    0.8176   -2.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683   -1.4589   -2.3042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4017   -0.7410   -0.1604 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691   -2.6471    0.4722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4189    0.8038    2.5687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0472    0.3714   -0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130   -0.4443   -0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801    0.1336    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600    0.2573    0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1484    1.7498   -0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    1.5233    0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998    2.3244   -0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0411   -0.1742    1.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685   -1.8286   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249   -0.6963    0.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7736   -2.0590    0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055   -1.7084    0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9019    1.2393    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390    0.3312    1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758    2.4085   -1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9072   -1.1550    2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8540   -0.2721    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325    3.4011   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959   -2.3787   -0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9446   -0.3238    1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819   -2.7351    1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6810    0.8772    3.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2484    0.4766    3.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6 16  2  0  0  0  0
  6 18  1  0  0  0  0
  7 15  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 25  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03693

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCCNS(=O)(=O)C1=CC=C(Cl)C2=C1C=NC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C11H12ClN3O2S/c12-10-1-2-11(18(16,17)15-6-4-13)9-7-14-5-3-8(9)10/h1-3,5,7,15H,4,6,13H2

> <INCHI_KEY>
OGKYMFFYOWUTKV-UHFFFAOYSA-N

> <FORMULA>
C11H12ClN3O2S

> <MOLECULAR_WEIGHT>
285.75

> <EXACT_MASS>
285.03387504

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9835419461702083

> <JCHEM_AVERAGE_POLARIZABILITY>
27.462996458646963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-aminoethyl)-5-chloroisoquinoline-8-sulfonamide

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
-0.10191991714930923

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.557321846186039

> <JCHEM_PKA_STRONGEST_BASIC>
8.918742876705062

> <JCHEM_POLAR_SURFACE_AREA>
85.08

> <JCHEM_REFRACTIVITY>
70.16050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-01 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 N-(2-Aminoethyl)-5-Chloroisoquinoline-8-Sulfonamide (DB03693)

Structure for N-(2-Aminoethyl)-5-Chloroisoquinoline-8-Sulfonamide (DB03693)