C23H15ClF4N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)C87K
FormulaC23H15ClF4N2O2
IUPAC InChI Key
UVTSZEAYMDMKSO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C23H15ClF4N2O2/c1-11-21(22(31)15-8-16(24)20(32-2)9-19(15)30-11)12-3-6-18(29-10-12)14-5-4-13(7-17(14)25)23(26,27)28/h3-10H,1-2H3,(H,30,31)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc2[nH]c(C)c(c(=O)c2cc1Cl)C1=CC=[C](=[N]=C1)c1ccc(cc1F)C(F)(F)F
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2028324
ChEMBL ID 3361394
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time2:38:23 (hh:mm:ss)

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