C21H22FN3O5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)344T
FormulaC21H22FN3O5S
IUPAC InChI Key
WOUFKNOSWYSXHH-MDZRGWNJSA-N
IUPAC InChI
InChI=1S/C21H22FN3O5S/c1-5-10-7-6-8-11(22)13(10)14-12(9(2)30-24-14)17(26)23-15-18(27)25-16(20(28)29)21(3,4)31-19(15)25/h6-8,15-16,19H,5H2,1-4H3,(H,23,26)(H,28,29)/t15-,16-,19+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCc1cccc(c1c1noc(c1C(=O)N[C@@H]1C(=O)N2[C@H]1SC([C@H]2C(=O)O)(C)C)C)F
Number of atoms53
Net Charge0
Forcefieldmultiple
Molecule ID1249796
Visibility Public
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NMR Parameters

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 Time0:04:05 (hh:mm:ss)

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