C19H9ClF5N5O3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZS11
FormulaC19H9ClF5N5O3S2
IUPAC InChI Key
OGLICMRCDZCJKZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H9ClF5N5O3S2/c20-17-4-2-13(28-29-17)10-5-9(19(23,24)25)1-3-14(10)33-15-6-12(22)16(7-11(15)21)35(31,32)30-18-26-8-27-34-18/h1-8,30H
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1cc(c(cc1Oc1ccc(cc1[C]1=CC=[C](=[N]=[N]=1)Cl)C(F)(F)F)F)S(=O)(=O)NC1=[N]=[CH]=NS1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1820065
ChEMBL ID 2322736
Visibility Public
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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 Time11:38:29 (hh:mm:ss)

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