C19H25FO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MJLH
FormulaC19H25FO3
IUPAC InChI Key
FEPFUSVQCAQRFG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H25FO3/c1-22-17-7-6-14(12-18(17)23-16-4-2-3-5-16)19(13-20)10-8-15(21)9-11-19/h6-7,12,16H,2-5,8-11,13H2,1H3
IUPAC Name
4-(3-cyclopentyloxy-4-methoxyphenyl)-4-(fluoromethyl)cyclohexan-1-one
Common Name
Canonical SMILES (Daylight)
FCC1(CCC(=O)CC1)c1ccc(c(c1)OC1CCCC1)OC
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID2049257
ChEMBL ID 354656
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 (ωB97X/6-31G*) DFT (ωB97X/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 Time3:18:02 (hh:mm:ss)

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