C13H24O9 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typesugar
Residue Name (RNME)HF0P
FormulaC13H24O9
IUPAC InChI Key
ZHMJCBWTPCDXFY-KXTGZABHSA-N
IUPAC InChI
InChI=1S/C13H24O9/c1-4-6(14)8(16)10(18)12(20-4)22-11-9(17)7(15)5(2)21-13(11)19-3/h4-18H,1-3H3/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CO[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@H]1O)O)O)O)O
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID302774
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:

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 Time4:28:10 (hh:mm:ss)

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