C18H32O16 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typesugar
Residue Name (RNME)T34D
FormulaC18H32O16
IUPAC InChI Key
FZWBNHMXJMCXLU-UPIBVDGGSA-N
IUPAC InChI
InChI=1S/C18H32O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9-,10+,11-,12-,13+,14+,15+,16+,17-,18-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C[C@H]([C@H]([C@H]([C@H](CO[C@@H]1O[C@@H](CO[C@@H]2O[C@@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O)O)O)O)O)O
Number of atoms66
Net Charge0
Forcefieldmultiple
Molecule ID21123
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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 Time0:08:13 (hh:mm:ss)

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