C21H17F3N4O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ICCO
FormulaC21H17F3N4O3S
IUPAC InChI Key
RRFVSFZOQOWLBV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H17F3N4O3S/c1-20(2)18(31)27(12-5-4-11(10-25)15(8-12)21(22,23)24)19(32)28(20)13-6-7-14(16(29)9-13)17(30)26-3/h4-9,29H,1-3H3,(H,26,30)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)c1ccc(cc1O)N1C(=S)N(C(=O)C1(C)C)c1ccc(c(c1)C(F)(F)F)C#N
Number of atoms49
Net Charge0
Forcefieldmultiple
Molecule ID2028290
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 Time6:08:06 (hh:mm:ss)

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