C18H18N2O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Y9J5
FormulaC18H18N2O5
IUPAC InChI Key
LZBKABOWCIGXMZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H18N2O5/c1-23-14-8-11(9-15(24-2)17(14)25-3)18(22)20-10-16(21)19-12-6-4-5-7-13(12)20/h4-9H,10H2,1-3H3,(H,19,21)
IUPAC Name
4-(3,4,5-trimethoxybenzoyl)-1,3-dihydroquinoxalin-2-one
Common Name
Canonical SMILES (Daylight)
COc1cc(cc(c1OC)OC)C(=O)N1CC(=O)Nc2c1cccc2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741559
ChEMBL ID 1976233
Visibility Public
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1H NMR Spectrum

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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 Time4:20:03 (hh:mm:ss)

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