C18H17F6NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)R9TV
FormulaC18H17F6NO2
IUPAC InChI Key
DOGHFTLPALBTJN-SNVBAGLBSA-N
IUPAC InChI
InChI=1S/C18H17F6NO2/c1-3-10(2)15(26)25-14-12-7-5-4-6-11(12)8-9-13(14)16(27,17(19,20)21)18(22,23)24/h4-10,27H,3H2,1-2H3,(H,25,26)/t10-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[C@H](C(=O)Nc1c2ccccc2ccc1C(C(F)(F)F)(C(F)(F)F)O)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1769369
ChEMBL ID 296879
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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time2:08:37 (hh:mm:ss)

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