C17H17F3N6O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5SWY
FormulaC17H17F3N6O2S
IUPAC InChI Key
VJVXNAFSDHYZBV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H17F3N6O2S/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/h2,4,6,8,10H,3,5,7,9H2,1H3,(H,22,27)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(C1=[C](=[N]=C(S1)n1cnn(c1=O)CCCC(F)(F)F)C)NCC1=CC=[CH]=[N]=C1
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1960713
ChEMBL ID 3394694
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 Time2:39:49 (hh:mm:ss)

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