C11H20O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OVEM
FormulaC11H20O6
IUPAC InChI Key
PVXKOCNZZFNWEM-SCVMZPAESA-N
IUPAC InChI
InChI=1S/C11H20O6/c1-2-3-4-9(14)16-6-8(13)11-10(15)7(12)5-17-11/h7-8,10-13,15H,2-6H2,1H3/t7-,8+,10+,11+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCC(=O)OC[C@H]([C@H]1OC[C@@H]([C@H]1O)O)O
Number of atoms37
Net Charge0
Forcefieldmultiple
Molecule ID29121
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, 14:23:06 (hh:mm:ss)

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Calculated Solvation Free Energy

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