C20H15ClF3NO3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SU3C
FormulaC20H15ClF3NO3S
IUPAC InChI Key
PSDLYZMVUZFJOQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H15ClF3NO3S/c1-29(26,27)17-8-4-14(5-9-17)18-10-15(20(22,23)24)11-25-19(18)28-12-13-2-6-16(21)7-3-13/h2-11H,12H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc(cc1)COC1=[N]=[CH]=C(C=C1c1ccc(cc1)S(=O)(=O)C)C(F)(F)F
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1769292
ChEMBL ID 46171
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time3:16:05 (hh:mm:ss)

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