C22H14F3NO2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ATAQ
FormulaC22H14F3NO2S
IUPAC InChI Key
QEFKDTKXOPFLDU-GDLZYMKVSA-N
IUPAC InChI
InChI=1S/C22H14F3NO2S/c23-22(24,25)16-7-9-17(10-8-16)29(28)21-18-6-2-1-4-14(18)12-19(20(21)27)15-5-3-11-26-13-15/h1-13,27H/t29-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[O-]=[S@@+](c1c(O)c(cc2c1cccc2)C1=CC=[CH]=[N]=C1)c1ccc(cc1)C(F)(F)F
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755044
ChEMBL ID 3354861
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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Current Processing StateCompleted
Total Processing Time2:48:03 (hh:mm:ss)

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