C20H15FN4O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SMT9
FormulaC20H15FN4O3S
IUPAC InChI Key
GUAMNHXWXIARRF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H15FN4O3S/c1-28-17-6-8-18(9-7-17)29(26,27)25-23-19(14-2-4-16(21)5-3-14)20(24-25)15-10-12-22-13-11-15/h2-13H,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)S(=O)(=O)n1nc(c(n1)C1=CC=[N]=[CH]=C1)c1ccc(cc1)F
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1769102
ChEMBL ID 297080
Visibility Public
Molecule Tags

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Processing Information

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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:42:22 (hh:mm:ss)

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