(2-Oxo-2,5-dihydro-3-furanyl)methylhexopyranoside | C11H16O8 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)XDYA
FormulaC11H16O8
IUPAC InChI Key
GSLHWELOFRNCTI-OKZKDYFGSA-N
IUPAC InChI
InChI=1S/C11H16O8/c12-3-6-7(13)8(14)9(15)11(19-6)18-4-5-1-2-17-10(5)16/h1,6-9,11-15H,2-4H2/t6-,7+,8+,9-,11+/m0/s1
IUPAC Name
Common Name(2-Oxo-2,5-dihydro-3-furanyl)methylhexopyranoside
Canonical SMILES (Daylight)
OC[C@@H]1O[C@@H](OCC2=CCOC2=O)[C@H]([C@@H]([C@@H]1O)O)O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335572
ChemSpider ID344958
ChEMBL ID 1977040
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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Topology History

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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 4:36:05 (hh:mm:ss)

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Calculated Solvation Free Energy

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