α-L-Arabinopyranose | C5O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6F74
FormulaC5O5
IUPAC InChI Key
SRBFZHDQGSBBOR-QMKXCQHVSA-N
IUPAC InChI
InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5+/m0/s1
IUPAC Name
(2R,3R,4S,5S)-oxane-2,3,4,5-tetrol
Common Nameα-L-Arabinopyranose
Canonical SMILES (Daylight)
O[C@H]1CO[C@H]([C@@H]([C@H]1O)O)O
Number of atoms10
Net Charge0
Forcefieldmultiple
Molecule ID2051281
ChemSpider ID388793
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 (ωB97X/6-31G*) DFT (ωB97X/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 Time6 days, 6:47:03 (hh:mm:ss)

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