C20H17ClN2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UH8O
FormulaC20H17ClN2O3
IUPAC InChI Key
JBEIDDVYGJSQLK-CMDGGOBGSA-N
IUPAC InChI
InChI=1S/C20H17ClN2O3/c1-12-10-17-18(11-13(12)2)23(26)20(14(3)22(17)25)19(24)9-8-15-6-4-5-7-16(15)21/h4-11H,1-3H3/b9-8+
IUPAC Name
(E)-3-(2-chlorophenyl)-1-(3,6,7-trimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)prop-2-en-1-one
Common Name
Canonical SMILES (Daylight)
O=C(c1c(C)[n+]([O-])c2c([n+]1[O-])cc(c(c2)C)C)/C=C/c1ccccc1Cl
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741549
ChEMBL ID 1976006
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time3:13:56 (hh:mm:ss)

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