C17H16F3N3O6S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FARI
FormulaC17H16F3N3O6S
IUPAC InChI Key
NNVRFTHDSFEZKT-WGRJPIRYSA-N
IUPAC InChI
InChI=1S/C17H17F3N3O6S/c1-9-8-28-16(29-9)2-4-22(5-3-16)15-21-14(24)11-6-10(17(18,19)20)7-12(23(25)26)13(11)30(15)27/h6-7,9H,2-5,8H2,1H3,(H,25,26)/t9-,30-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@H]1CO[C@@]2(O1)CCN(CC2)C1=[N]=[C](=O)c2c([S@@+]1=[O-])c(cc(c2)C(F)(F)F)[N+](=O)[O-]
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1960700
ChEMBL ID 3394191
Visibility Public
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Format

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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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Current Processing StateCompleted
Total Processing Time3:54:01 (hh:mm:ss)

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