C17H14N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)F93M
FormulaC17H14N2O3
IUPAC InChI Key
XKXZTXKRFLTEGO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H14N2O3/c1-21-13-6-5-10(8-14(13)22-2)11-9-18-15-16(11)19-7-3-4-12(19)17(15)20/h3-9,18H,1-2H3
IUPAC Name
3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyrrolizin-8-one
Common Name
Canonical SMILES (Daylight)
COc1cc(ccc1OC)c1c[nH]c2c1n1cccc1c2=O
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID350874
ChEMBL ID 35864
Visibility Public
Molecule Tags

Format

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 9:42:06 (hh:mm:ss)

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