C16H21NO5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)C5X9
FormulaC16H21NO5
IUPAC InChI Key
WEKXUBCMPGGWRF-AATRIKPKSA-N
IUPAC InChI
InChI=1S/C16H21NO5/c1-10(2)22-16(20)15-12(6-5-7-17-11(3)18)8-13(21-4)9-14(15)19/h5-6,8-10,19H,7H2,1-4H3,(H,17,18)/b6-5+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc(/C=C/CNC(=O)C)c(c(c1)O)C(=O)OC(C)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755123
ChEMBL ID 3357196
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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Data

Current Processing StateCompleted
Total Processing Time2:44:21 (hh:mm:ss)

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