C17H19F3N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WNB1
FormulaC17H19F3N2O
IUPAC InChI Key
PYDHHHKUANVSJV-RLWBAIGVSA-N
IUPAC InChI
InChI=1S/C17H19F3N2O/c18-12-1-2-13(15(20)14(12)19)21-16(23)22-17-6-9-3-10(7-17)5-11(4-9)8-17/h1-2,9-11H,3-8H2,(H2,21,22,23)/t9-,10+,11-,17-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(Nc1ccc(c(c1F)F)F)N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID225178
ChEMBL ID 1818385
Visibility Public
Molecule Tags

Format

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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 (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 Time12:21:50 (hh:mm:ss)

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