C18H13F3N3O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IDM7
FormulaC18H13F3N3O4S
IUPAC InChI Key
VCZWURCBVIPJTO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H14F3N3O4S/c19-18(20,21)15-8-13(14-2-1-7-29-14)24(23-15)12-5-3-11(4-6-12)22-16(25)9-28-10-17(26)27/h1-8H,9-10H2,(H,22,25)(H,26,27)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(Nc1ccc(cc1)n1nc(cc1c1cccs1)C(F)(F)F)COCC(=O)O
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID1719576
ChEMBL ID 1333198
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time2:32:02 (hh:mm:ss)

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