3D structure for 2,3-Dicarboxy-4-(2-Chloro-Phenyl)-1-Ethyl-5-Isopropoxycarbonyl-6-Methyl-Pyridinium (DB04055)

1478
  -OEChem-10051720273D

49 50  0     0  0  0  0  0  0999 V2000
   -0.7491    1.5878    2.7331 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1301   -1.9484   -0.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137   -1.7109    1.6098 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0453    0.3527   -1.7915 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4496    2.5625   -1.7586 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5192    0.7201    0.4010 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729    3.0620    0.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404   -1.3869   -0.0213 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9179   -1.8851    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -1.0408    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    0.3225    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549   -0.0808   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914    0.8102   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824   -2.3101   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242    1.2294    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7699   -3.3552    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131   -1.5895    0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605   -2.4331    1.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7219    0.3657   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5278    2.2336   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5451    1.8519    1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7967    1.4725   -1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460   -2.5006   -0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386    2.7176    1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903    2.3382   -1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3635   -1.4932    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9574   -2.8523   -1.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3113    2.9606    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9867   -3.2832   -0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432   -1.9671   -0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808   -3.7524    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101   -3.6296    0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754   -3.8896   -0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2783   -1.4852    1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6687   -3.1713    1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1179   -2.7410    2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4845    0.9958   -2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3941   -3.4224    0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801    3.2109    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4145    2.5267   -2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2151   -1.4237    1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4135   -1.7753   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2244   -0.4893   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9533   -3.3038   -1.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9994   -1.9623   -2.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2751   -3.5562   -2.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1631    3.6342   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9666    0.6528   -1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081    3.5192   -1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 17  2  0  0  0  0
  4 19  1  0  0  0  0
  4 48  1  0  0  0  0
  5 20  1  0  0  0  0
  5 49  1  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 37  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 38  1  0  0  0  0
 24 28  1  0  0  0  0
 24 39  1  0  0  0  0
 25 28  2  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  CHG  1   8   1
M  END
> <DATABASE_ID>
DB04055

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC[N+]1=C(C)C(C(=O)OC(C)C)=C(C2=CC=CC=C2Cl)C(C(O)=O)=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20ClNO6/c1-5-22-11(4)14(20(27)28-10(2)3)15(12-8-6-7-9-13(12)21)16(18(23)24)17(22)19(25)26/h6-10H,5H2,1-4H3,(H-,23,24,25,26)/p+1

> <INCHI_KEY>
HMSIYRVIPQHZBI-UHFFFAOYSA-O

> <FORMULA>
C20H21ClNO6

> <MOLECULAR_WEIGHT>
406.837

> <EXACT_MASS>
406.105740116

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9991062636954897

> <JCHEM_AVERAGE_POLARIZABILITY>
40.02959940701992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dicarboxy-4-(2-chlorophenyl)-1-ethyl-6-methyl-5-[(propan-2-yloxy)carbonyl]pyridin-1-ium

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
-0.902169127805078

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.011450635816518

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2423103587943753

> <JCHEM_PKA_STRONGEST_BASIC>
-7.124634285319129

> <JCHEM_POLAR_SURFACE_AREA>
104.78

> <JCHEM_REFRACTIVITY>
105.16969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-03 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 2,3-Dicarboxy-4-(2-Chloro-Phenyl)-1-Ethyl-5-Isopropoxycarbonyl-6-Methyl-Pyridinium (DB04055)

Structure for 2,3-Dicarboxy-4-(2-Chloro-Phenyl)-1-Ethyl-5-Isopropoxycarbonyl-6-Methyl-Pyridinium (DB04055)