C21H23FO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FKI7
FormulaC21H23FO2
IUPAC InChI Key
JGKXHDVVHRMGET-IYBDPMFKSA-N
IUPAC InChI
InChI=1S/C21H23FO2/c1-2-15-3-5-16(6-4-15)17-7-9-18(10-8-17)21(23)24-20-13-11-19(22)12-14-20/h7-16H,2-6H2,1H3/t15-,16+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[C@@H]1CC[C@@H](CC1)c1ccc(cc1)C(=O)Oc1ccc(cc1)F
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID1769350
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 Time2:50:24 (hh:mm:ss)

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