C19H12F2N6O3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3D1Q
FormulaC19H12F2N6O3S2
IUPAC InChI Key
DWNLAAUMDKLPOE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H12F2N6O3S2/c1-27-16(4-5-24-27)14-7-12(20)2-3-17(14)30-18-11(9-22)6-13(8-15(18)21)32(28,29)26-19-23-10-25-31-19/h2-8,10,26H,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#Cc1cc(cc(c1Oc1ccc(cc1c1ccnn1C)F)F)S(=O)(=O)NC1=[N]=[CH]=NS1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1820059
ChEMBL ID 2322732
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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Current Processing StateCompleted
Total Processing Time8:42:05 (hh:mm:ss)

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