C16H16N2O8S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)80ML
FormulaC16H16N2O8S2
IUPAC InChI Key
DNPAGEPJVPKRRG-IUODEOHRSA-N
IUPAC InChI
InChI=1S/C16H16N2O8S2/c1-28(23,24)26-10-8-27-15-12(14(20)18(15)13(10)16(21)22)17-11(19)7-25-9-5-3-2-4-6-9/h2-6,12,15H,7-8H2,1H3,(H,17,19)(H,21,22)/t12-,15-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)OS(=O)(=O)C)COc1ccccc1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1769089
ChEMBL ID 264372
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 Time3:58:05 (hh:mm:ss)

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