C19H10F5N5O3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KOWB
FormulaC19H10F5N5O3S2
IUPAC InChI Key
LEWXYIFASYEXMZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H10F5N5O3S2/c20-12-7-17(34(30,31)29-18-27-9-28-33-18)13(21)6-16(12)32-15-2-1-10(19(22,23)24)5-11(15)14-8-25-3-4-26-14/h1-9,29H
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1cc(c(cc1Oc1ccc(cc1[C]1=[CH]=[N]=CC=[N]=1)C(F)(F)F)F)S(=O)(=O)NC1=[N]=[CH]=NS1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1820144
ChEMBL ID 2323645
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 Time13:33:38 (hh:mm:ss)

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