3D structure for 1-(2-cyclopropylethyl)-3-(1,1-dioxo-2H-1,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxy-2(1H)-quinolinone (DB08278)

135435181
  -OEChem-11111916553D

48 52  0     0  0  0  0  0  0999 V2000
   -3.5115   -1.7587    0.7609 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2691   -3.2076   -1.3689 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613    1.5635    1.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3855   -2.4571   -0.9913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9765   -1.7215    2.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8370   -2.8836   -0.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1747    0.7381    1.0795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0122    0.5885   -0.3695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999   -1.5338    0.7448 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3231    3.5108   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6959    4.2281   -1.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788    2.9087   -1.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854    2.8900    0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8361    1.8300    1.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9772   -0.2664    0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7808    0.7115    1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493   -1.3187   -0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1294   -0.4212    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8785   -1.3730   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3834   -0.2285    0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3452   -0.4691    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1430   -2.3076   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1546   -1.2161   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5345   -2.2562   -0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025    0.6619   -0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2317   -0.3509   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0057    1.7678   -1.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6210   -0.2909   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3958    1.8453   -1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2018    0.8164   -0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5208    3.9443    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374    4.2505   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    2.9130   -1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    2.0546   -1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365    5.1187   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1831    2.4885    0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8462    3.6840    1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6136    1.4326    2.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119    2.3078    2.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9292    0.5481    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7092   -3.1342   -1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2382   -1.1720   -0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843    1.3692   -0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351   -3.2573   -0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3963    2.5818   -1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2521   -1.0898    0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8490    2.7097   -1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2815    0.8798   -0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  1 26  1  0  0  0  0
  2 24  1  0  0  0  0
  3 16  2  0  0  0  0
  4 19  1  0  0  0  0
  4 44  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 21  1  0  0  0  0
  8 25  1  0  0  0  0
  8 43  1  0  0  0  0
  9 21  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 35  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 20 23  2  0  0  0  0
 20 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 45  1  0  0  0  0
 28 30  1  0  0  0  0
 28 46  1  0  0  0  0
 29 30  2  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08278

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=C(C(=O)N(CCC2CC2)C2=C1C=C(F)C=C2)C1=NS(=O)(=O)C2=C(N1)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H18FN3O4S/c22-13-7-8-16-14(11-13)19(26)18(21(27)25(16)10-9-12-5-6-12)20-23-15-3-1-2-4-17(15)30(28,29)24-20/h1-4,7-8,11-12,26H,5-6,9-10H2,(H,23,24)

> <INCHI_KEY>
QEMCDXCXSVPAAB-UHFFFAOYSA-N

> <FORMULA>
C21H18FN3O4S

> <MOLECULAR_WEIGHT>
427.449

> <EXACT_MASS>
427.100204974

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
42.56091733436744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-4H-1lambda6,2,4-benzothiadiazine-1,1-dione

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.2045862359999995

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.171901589184465

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.7884186313552926

> <JCHEM_PKA_STRONGEST_BASIC>
-2.198027680551669

> <JCHEM_POLAR_SURFACE_AREA>
99.07000000000001

> <JCHEM_REFRACTIVITY>
110.59039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biib021

> <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 1-(2-cyclopropylethyl)-3-(1,1-dioxo-2H-1,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxy-2(1H)-quinolinone (DB08278)

Structure for 1-(2-cyclopropylethyl)-3-(1,1-dioxo-2H-1,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxy-2(1H)-quinolinone (DB08278)