3D structure for {4-[2-BENZYL-3-METHOXY-2-(METHOXYCARBONYL)-3-OXOPROPYL]PHENYL}SULFAMIC ACID (DB06989)

6914659
  -OEChem-10051720543D

49 50  0     0  0  0  0  0  0999 V2000
    5.5965    0.2778   -1.2314 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659    2.2618    0.8857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5351   -2.5011    0.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8155    1.2755   -1.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9999   -1.2413   -1.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1516   -0.9860   -2.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7352    1.3976   -1.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0371    0.4118   -1.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2450   -0.2312    0.3876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3097   -0.1270    0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722   -0.2239    1.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7778   -0.0601    1.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869   -0.2258    1.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0490    1.1978    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347   -1.3340   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8926    0.0910    0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8820    0.9785    1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8339   -1.4318    1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3203    1.3629   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931   -1.0411   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2242    0.9766    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759   -1.4338    0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8711   -0.2297    0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3486    1.5025   -0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5214   -0.9013   -1.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9491    0.3705   -1.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859    3.5377    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683   -3.6740   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636   -1.1397    2.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4278    0.5904    2.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9829   -0.9558    1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612    0.7674    2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4056    1.9259    1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054   -2.3775    1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8690    2.2547    0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1848   -2.0390    0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573    1.9216    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694   -2.3796    0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6829    2.4926   -1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9915   -1.7827   -1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7505    0.4792   -2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2025    3.5342   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5594    3.7946   -0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    4.2854    1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050   -3.5598   -1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5747   -3.8712   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8618   -4.5190    0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7466   -1.0822    0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2414   -0.8469   -3.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2 14  1  0  0  0  0
  2 27  1  0  0  0  0
  3 15  1  0  0  0  0
  3 28  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6 49  1  0  0  0  0
  9 23  1  0  0  0  0
  9 48  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 33  1  0  0  0  0
 18 22  2  0  0  0  0
 18 34  1  0  0  0  0
 19 24  1  0  0  0  0
 19 35  1  0  0  0  0
 20 25  2  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06989

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(=O)C(CC1=CC=CC=C1)(CC1=CC=C(NS(O)(=O)=O)C=C1)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO7S/c1-26-17(21)19(18(22)27-2,12-14-6-4-3-5-7-14)13-15-8-10-16(11-9-15)20-28(23,24)25/h3-11,20H,12-13H2,1-2H3,(H,23,24,25)

> <INCHI_KEY>
SUACYXRSGYYBGT-UHFFFAOYSA-N

> <FORMULA>
C19H21NO7S

> <MOLECULAR_WEIGHT>
407.438

> <EXACT_MASS>
407.103872721

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999999957071952

> <JCHEM_AVERAGE_POLARIZABILITY>
40.12603039285295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[2-benzyl-3-methoxy-2-(methoxycarbonyl)-3-oxopropyl]phenyl}sulfamic acid

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
2.7083774273333328

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.373186449830634

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3668294976759505

> <JCHEM_PKA_STRONGEST_BASIC>
-6.924060007984107

> <JCHEM_POLAR_SURFACE_AREA>
119.0

> <JCHEM_REFRACTIVITY>
100.91600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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-[2-BENZYL-3-METHOXY-2-(METHOXYCARBONYL)-3-OXOPROPYL]PHENYL}SULFAMIC ACID (DB06989)

Structure for {4-[2-BENZYL-3-METHOXY-2-(METHOXYCARBONYL)-3-OXOPROPYL]PHENYL}SULFAMIC ACID (DB06989)