C18H12ClF3N6O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OY3U
FormulaC18H12ClF3N6O2S
IUPAC InChI Key
RRSDPNODPGENBC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H12ClF3N6O2S/c19-12-7-10(18(20,21)22)3-6-14(12)31(29,30)28-11-4-1-9(2-5-11)13-8-24-15-16(23)26-27-17(15)25-13/h1-8,27-28H,(H2,23,26)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
FC(F)(F)c1ccc(c(Cl)c1)S(=O)(=O)Nc1ccc(cc1)C1=[N]=c2[nH]nc(N)c2=[N]=C1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755083
ChEMBL ID 3356045
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time3:26:06 (hh:mm:ss)

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