3D structure for (3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE (DB07747)

9549217
  -OEChem-10051721083D

40 42  0     1  0  0  0  0  0999 V2000
    2.4644    4.5125   -0.0623 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0823   -2.3785    0.4181 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2648    0.3377   -0.4881 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587   -3.7377   -0.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3857   -2.1489    1.8254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0651    1.5225    0.8806 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836   -1.3729   -0.5590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0607    0.5539    0.4078 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4695   -0.2671   -0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0957   -0.8061   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3358   -0.2474    0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9163    0.8352    1.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3186    1.2925   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0527   -0.7458    0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479   -1.8276   -1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4801   -1.7699    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656   -2.3085   -0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    0.0524   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1557    0.6652    0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694    0.8010   -1.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0102    2.0476    0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    2.1834   -1.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6444    2.8067   -0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3359   -0.1283    1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3889    0.3517   -1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1379   -1.1065   -0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094    0.3927    2.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1454    1.5879    1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4831    2.1409    1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1064    1.9839   -0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7595    1.8590    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5130   -0.3270    1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1175   -2.2519   -2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340   -3.0986   -1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2613   -1.7081   -1.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0566    0.8271   -0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702    0.1023    1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3933    0.3242   -2.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    2.5206    1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374    2.7620   -2.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 36  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 29  1  0  0  0  0
  7 18  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07747

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CO)CC2=CC=C(C=C2CN1)S(=O)(=O)NC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H17ClN2O3S/c17-13-2-4-14(5-3-13)19-23(21,22)16-6-1-11-7-15(10-20)18-9-12(11)8-16/h1-6,8,15,18-20H,7,9-10H2/t15-/m1/s1

> <INCHI_KEY>
YTBGBMPLINFTBQ-OAHLLOKOSA-N

> <FORMULA>
C16H17ClN2O3S

> <MOLECULAR_WEIGHT>
352.836

> <EXACT_MASS>
352.064840817

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8416425307849685

> <JCHEM_AVERAGE_POLARIZABILITY>
34.6797688080136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-N-(4-chlorophenyl)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.5290113440802096

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.108653186978803

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.547297783159263

> <JCHEM_PKA_STRONGEST_BASIC>
8.239263627556774

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
90.2151

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.83e-02 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 (3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE (DB07747)

Structure for (3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE (DB07747)