C17H23N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SVVD
FormulaC17H23N3O3
IUPAC InChI Key
JUQWVUXGUGFNJK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H23N3O3/c1-12-6-7-14(13(2)11-12)19-17(23)16(22)18-8-4-10-20-9-3-5-15(20)21/h6-7,11H,3-5,8-10H2,1-2H3,(H,18,22)(H,19,23)
IUPAC Name
N'-(2,4-dimethylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide
Common Name
Canonical SMILES (Daylight)
Cc1ccc(c(c1)C)NC(=O)C(=O)NCCCN1CCCC1=O
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1937153
ChEMBL ID 1551520
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1:29:26 (hh:mm:ss)

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