C18H14FN6O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3OBV
FormulaC18H14FN6O2S
IUPAC InChI Key
CXEKWNKNKHJESR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H16FN6O2S/c1-10-2-7-13(19)15(8-10)28(26,27)25-12-5-3-11(4-6-12)14-9-21-16-17(20)23-24-18(16)22-14/h2-8,24-25H,9H2,1H3,(H2,20,23)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1ccc(c(c1)S(=O)(=O)Nc1ccc(cc1)C1=[N]=c2c(=NC1)c(n[nH]2)N)F
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID1755086
ChEMBL ID 3356049
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 Time4:59:45 (hh:mm:ss)

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