C19H12ClF2N5O3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BZ9B
FormulaC19H12ClF2N5O3S2
IUPAC InChI Key
YWZCRZTWGYXMSF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H12ClF2N5O3S2/c20-11-1-2-15(12(6-11)10-3-4-24-18(23)5-10)30-16-7-14(22)17(8-13(16)21)32(28,29)27-19-26-25-9-31-19/h1-9H,23H2,(H,26,27)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc(c(c1)C1=CC=[N]=[C](=C1)N)Oc1cc(F)c(cc1F)S(=O)(=O)Nc1nncs1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1820101
ChEMBL ID 2323094
Visibility Public
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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 Time5:32:50 (hh:mm:ss)

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