C19H25NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XQK8
FormulaC19H25NO2
IUPAC InChI Key
MIYGKIIWZMZPAD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H25NO2/c1-3-4-5-9-13-20-14-12-18(21)19(16(20)2)22-15-17-10-7-6-8-11-17/h6-8,10-12,14H,3-5,9,13,15H2,1-2H3
IUPAC Name
1-hexyl-2-methyl-3-(phenylmethoxy)pyridin-4-one
Common Name
Canonical SMILES (Daylight)
CCCCCCn1ccc(=O)c(c1C)OCc1ccccc1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022806
ChEMBL ID 2407829
Visibility Public
Molecule Tags

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:56:26 (hh:mm:ss)

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