C17H16F3N6O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)X8GX
FormulaC17H16F3N6O2S
IUPAC InChI Key
DHDZJVQHERJSSZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H18F3N6O2S/c1-11-13(14(27)22-9-12-4-2-6-21-8-12)29-15(24-11)25-10-23-26(16(25)28)7-3-5-17(18,19)20/h2,4,6,8,10,13H,3,5,7,9H2,1H3,(H,22,27)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C([C@H]1SC(=[N]=C1C)n1cnn(c1=O)CCCC(F)(F)F)NCc1cccnc1
Number of atoms45
Net Charge-1
Forcefieldmultiple
Molecule ID1960714
ChEMBL ID 3394694
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time4:19:51 (hh:mm:ss)

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