C17H13ClF3NO3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DCRT
FormulaC17H13ClF3NO3S
IUPAC InChI Key
AVVKGLGNOIVEEN-OAHLLOKOSA-N
IUPAC InChI
InChI=1S/C17H13ClF3NO3S/c1-25-15(10-5-3-2-4-6-10)14-12-9-11(18)7-8-13(12)22-16(14)26(23,24)17(19,20)21/h2-9,15,22H,1H3/t15-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CO[C@@H](c1c2cc(Cl)ccc2[nH]c1S(=O)(=O)C(F)(F)F)c1ccccc1
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID763316
ChEMBL ID 3325518
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time11:48:22 (hh:mm:ss)

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