C14H13NO4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WJI0
FormulaC14H13NO4S
IUPAC InChI Key
YVDUWSDCHNXRBW-LLVKDONJSA-N
IUPAC InChI
InChI=1S/C14H13NO4S/c15-9-5-10(17)12(18)14-13(9)19-11(6-20-14)7-1-3-8(16)4-2-7/h1-5,11,16-18H,6,15H2/t11-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Oc1ccc(cc1)[C@H]1CSc2c(O1)c(N)cc(c2O)O
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID1719485
Visibility Public
Molecule Tags

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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 Time4:48:04 (hh:mm:ss)

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