C21H20FN3O6S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WUZI
FormulaC21H20FN3O6S
IUPAC InChI Key
PRPFOIRZCOAKDS-GPMSIDNRSA-N
IUPAC InChI
InChI=1S/C21H20FN3O6S/c1-8(26)10-6-5-7-11(22)13(10)14-12(9(2)31-24-14)17(27)23-15-18(28)25-16(20(29)30)21(3,4)32-19(15)25/h5-7,15-16,19H,1-4H3,(H,23,27)(H,29,30)/t15-,16-,19-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1[C@@H](NC(=O)c2c(C)onc2c2c(F)cccc2C(=O)C)[C@@H]2N1[C@H](C(=O)O)C(S2)(C)C
Number of atoms52
Net Charge0
Forcefieldmultiple
Molecule ID1249801
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:05:01 (hh:mm:ss)

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