C22H13F3NO2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FNBG
FormulaC22H13F3NO2S
IUPAC InChI Key
FJWHHVPFHLETMI-LJAQVGFWSA-N
IUPAC InChI
InChI=1S/C22H14F3NO2S/c23-22(24,25)16-7-3-8-17(12-16)29(28)21-18-9-2-1-5-14(18)11-19(20(21)27)15-6-4-10-26-13-15/h1-13,27H/t29-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Oc1c(cc2c(c1[S@@](=O)c1cccc(c1)C(F)(F)F)cccc2)c1cccnc1
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID1755048
ChEMBL ID 3354862
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 Time2:36:03 (hh:mm:ss)

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