C16H20O8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typesugar
Residue Name (RNME)CO7Q
FormulaC16H20O8
IUPAC InChI Key
VSBHHIPUVSFSTN-XSEXMBABSA-N
IUPAC InChI
InChI=1S/C16H20O8/c1-9-3-5-10(6-4-9)15(20)24-13-12(19)11(7-17)23-16(21-2)14(13)22-8-18/h3-6,8,11-14,16-17,19H,7H2,1-2H3/t11-,12+,13+,14+,16-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=CO[C@@H]1[C@H](OC)O[C@@H]([C@@H]([C@@H]1OC(=O)c1ccc(cc1)C)O)CO
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID29783
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:

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

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time4 days, 14:50:28 (hh:mm:ss)

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