C10H17NO9S2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)_WV7
FormulaC10H17NO9S2
IUPAC InChI Key
PHZOWSSBXJXFOR-YBMLPCPISA-N
IUPAC InChI
InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8-,9-,10-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C=CC[C@@H](S[C@H]1O[C@H](CO)[C@H]([C@H]([C@H]1O)O)O)NOS(=O)(=O)O
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID19267
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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 Time1 day, 0:09:21 (hh:mm:ss)

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Calculated Solvation Free Energy

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