C18H15FN6O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GRV2
FormulaC18H15FN6O2S
IUPAC InChI Key
VDJWANRBYRDSAC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H15FN6O2S/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/h2-9,24-25H,1H3,(H2,20,23)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Nc1c2=[N]=CC(=[N]=c2[nH]n1)c1ccc(cc1)NS(=O)(=O)c1c(F)ccc(c1)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755085
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 Time3:34:22 (hh:mm:ss)

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