C4H16O11Si8 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)S502
FormulaC4H16O11Si8
IUPAC InChI Key
OPVSTOAJDWUVLG-DJNYIULYSA-N
IUPAC InChI
InChI=1S/C4H16O11Si8/c1-4(2)3-23-13-18-5-16-7-19(14-23)11-22-12-20(15-23)8-17(6-18)10-21(22)9-16/h4,16-22H,3H2,1-2H3/t16-,17+,18-,19+,20-,21+,22-,23+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(C[Si@]12O[Si@H]3O[Si@H]4O[Si@@H](O2)O[Si@H]2O[Si@@H](O1)O[Si@@H](O3)O[Si@H]2O4)C
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID341161
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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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) 1000 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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time1 day, 22:40:04 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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