C19H19NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XRY0
FormulaC19H19NO4
IUPAC InChI Key
MAGQAHBJKOFODL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H19NO4/c1-10(2)8-9-20-19(23)14-11(3)24-18-15(14)16(21)12-6-4-5-7-13(12)17(18)22/h4-7,10H,8-9H2,1-3H3,(H,20,23)
IUPAC Name
2-methyl-N-(3-methylbutyl)-4,9-dioxobenzo[f][1]benzoxole-3-carboxamide
Common Name
Canonical SMILES (Daylight)
CC(CCNC(=O)c1c(C)oc2c1C(=O)c1ccccc1C2=O)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713900
ChEMBL ID 589470
Visibility Public
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Format

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time3:38:05 (hh:mm:ss)

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