C17H21NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7SX9
FormulaC17H21NO4
IUPAC InChI Key
WRJYENHIJRQRFF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H21NO4/c1-2-3-4-5-6-17(21)22-14-9-7-13(8-10-14)18-15(19)11-12-16(18)20/h7-10H,2-6,11-12H2,1H3
IUPAC Name
[4-(2,5-dioxopyrrolidin-1-yl)phenyl] heptanoate
Common Name
Canonical SMILES (Daylight)
CCCCCCC(=O)Oc1ccc(cc1)N1C(=O)CCC1=O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1719510
ChEMBL ID 1331689
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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Data

Current Processing StateCompleted
Total Processing Time2:04:05 (hh:mm:ss)

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