3-(1,3-Benzodioxol-5-yl)-1-ethyl-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one | C15H12N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JLOB
FormulaC15H12N3O3
IUPAC InChI Key
VKLNKJQEOZWFQI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H13N3O3/c1-2-17-11-4-3-7-16-14(11)18(15(17)19)10-5-6-12-13(8-10)21-9-20-12/h3-8H,2,9H2,1H3
IUPAC Name
Common Name3-(1,3-Benzodioxol-5-yl)-1-ethyl-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one
Canonical SMILES (Daylight)
CCn1c(=O)n(c2c1cccn2)c1ccc2c(c1)OCO2
Number of atoms33
Net Charge-1
Forcefieldmultiple
Molecule ID297944
ChemSpider ID34243644
ChEMBL ID 3245635
Visibility Public
Molecule Tags

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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