C19H10F4N6O3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HJ2J
FormulaC19H10F4N6O3S2
IUPAC InChI Key
HXQGJIOXIZARFX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H10F4N6O3S2/c20-13-3-1-2-4-14(13)29-17(8-16(27-29)19(21,22)23)32-15-6-5-12(7-11(15)9-24)34(30,31)28-18-25-10-26-33-18/h1-8,10,28H
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#Cc1cc(ccc1Oc1cc(nn1c1ccccc1F)C(F)(F)F)S(=O)(=O)NC1=[N]=[CH]=NS1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1820066
ChEMBL ID 2322751
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 Time8:14:06 (hh:mm:ss)

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