C15H23NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2GYE
FormulaC15H23NO3
IUPAC InChI Key
PEQWQUXJLRBUEP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H23NO3/c1-3-4-5-6-7-15(18)16-11-12-8-9-13(17)14(10-12)19-2/h8-10,17H,3-7,11H2,1-2H3,(H,16,18)
IUPAC Name
N-[(4-hydroxy-3-methoxyphenyl)methyl]heptanamide
Common Name
Canonical SMILES (Daylight)
CCCCCCC(=O)NCc1ccc(c(c1)OC)O
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1401989
ChEMBL ID 87547
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 Time1:08:24 (hh:mm:ss)

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