C21H15F3N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VMBF
FormulaC21H15F3N2O2
IUPAC InChI Key
MAHFCXHYMWHYNQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H15F3N2O2/c1-26-21(27)15-4-2-3-13(20(15)25-26)11-28-14-7-5-12(6-8-14)16-9-18(23)19(24)10-17(16)22/h2-10,25H,11H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1cc(F)c(cc1c1ccc(cc1)OCc1cccc2c1[nH]n(c2=O)C)F
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748928
ChEMBL ID 2381139
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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:38:02 (hh:mm:ss)

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