3D structure for 3-Hydroxypropyl 3-[(7-carbamimidoyl-1-naphthyl)carbamoyl]benzenesulfonate (DB07022)

11304895
  -OEChem-10051720543D

51 53  0     0  0  0  0  0  0999 V2000
    3.4952    0.8380   -1.0570 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5018    0.4732    0.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995    1.1225   -2.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306    1.8111   -0.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031   -3.5594   -0.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8972    1.3236    3.4681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2234   -1.2592    0.1131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449    4.0753   -1.4591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6131    3.0425   -1.9751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3552   -0.1748    0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4372   -1.2247    0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5660   -0.1934    1.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981    0.8931   -0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6338   -0.6450   -1.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7756   -2.0951   -1.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0218    1.9280   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7087   -2.2780    1.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4841    0.8565    1.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8229   -1.2616    2.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4347   -0.9155   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5022   -2.3839   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2124    1.9096    0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993   -2.2964    2.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3610    1.4755    0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461   -1.5603   -2.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1924    0.9021    1.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602   -3.0167   -1.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -2.7461   -2.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7417    3.0277   -1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1466    1.9314    2.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1855    0.9289   -0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9243   -0.3746   -0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042   -3.0832    1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4210    0.8621    1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7461   -1.2955    2.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750   -0.2143    0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9640    2.6871    0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1066   -3.1115    3.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0150    1.8372   -0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562    2.3148    1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7528    0.0261    1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5312    0.5109    2.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0820   -1.3758   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355   -3.9419   -2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586   -3.4592   -3.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6091    2.7917    2.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8482    2.2910    1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5307    4.1426   -0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4319    4.8329   -2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2692    1.0334    4.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    3.8884   -2.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 14  1  0  0  0  0
  2 24  1  0  0  0  0
  5 21  2  0  0  0  0
  6 30  1  0  0  0  0
  6 50  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 32  1  0  0  0  0
  8 29  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  9 29  2  0  0  0  0
  9 51  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 16  2  0  0  0  0
 13 31  1  0  0  0  0
 14 20  1  0  0  0  0
 14 25  2  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 27  1  0  0  0  0
 16 22  1  0  0  0  0
 16 29  1  0  0  0  0
 17 23  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 23  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 26  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 28  1  0  0  0  0
 25 43  1  0  0  0  0
 26 30  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 28  2  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07022

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=N)C1=CC2=C(NC(=O)C3=CC=CC(=C3)S(=O)(=O)OCCCO)C=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21N3O5S/c22-20(23)15-9-8-14-4-2-7-19(18(14)13-15)24-21(26)16-5-1-6-17(12-16)30(27,28)29-11-3-10-25/h1-2,4-9,12-13,25H,3,10-11H2,(H3,22,23)(H,24,26)

> <INCHI_KEY>
PXERBGNIBOFZOW-UHFFFAOYSA-N

> <FORMULA>
C21H21N3O5S

> <MOLECULAR_WEIGHT>
427.474

> <EXACT_MASS>
427.120191487

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999423788980745

> <JCHEM_AVERAGE_POLARIZABILITY>
44.97357436874055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(7-carbamimidoylnaphthalen-1-yl)-3-[(3-hydroxypropoxy)sulfonyl]benzamide

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
1.9038010190000003

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.903517164532648

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.10981975901106

> <JCHEM_PKA_STRONGEST_BASIC>
11.239986298356099

> <JCHEM_POLAR_SURFACE_AREA>
142.57

> <JCHEM_REFRACTIVITY>
125.97669999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-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 3-Hydroxypropyl 3-[(7-carbamimidoyl-1-naphthyl)carbamoyl]benzenesulfonate (DB07022)

Structure for 3-Hydroxypropyl 3-[(7-carbamimidoyl-1-naphthyl)carbamoyl]benzenesulfonate (DB07022)