C21H15FN4O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZW7W
FormulaC21H15FN4O2S
IUPAC InChI Key
HBTLVEOFIDRVAP-HNNXBMFYSA-N
IUPAC InChI
InChI=1S/C21H15FN4O2S/c1-29-21-25-19-17(20(28)26-21)23-16-12-4-2-3-5-13(12)18(27)14(16)15(24-19)10-6-8-11(22)9-7-10/h2-9,15,23-24H,1H3,(H,26,28)/t15-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CSC1=[N]=[C]2=C(C(=O)N1)NC1=C([C@@H](N2)c2ccc(cc2)F)C(=O)c2c1cccc2
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1781238
ChEMBL ID 521077
Visibility Public
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NMR Parameters

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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time4:30:26 (hh:mm:ss)

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