H20O32Si16 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)FGZS
FormulaH20O32Si16
IUPAC InChI Key
ZDAWZYVURYBHLG-DNLWJSSNSA-N
IUPAC InChI
InChI=1S/H22O32Si16/c1-36-17-39-19-40-18-37-13-33-12-34-15-45(10)23-38-14-35-16-47(25-39,31-46(11,20-36)28-43(6,7)26-41(2,3)21-38)32-48(24-37,29-42(4,5)22-40)30-44(8,9)27-45/h1-11,36-40H,33-35H2/t36-,37+,38-,39+,40+,45-,46-,47-,48+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[Si@H]12O[Si@@](O[Si@]34O[Si@H](O1)O[SiH2]O[SiH2]O[Si@](O)(O[Si@H]1O[Si](O)(O)O[Si](O)(O[Si@@]5(O[Si@@](O[SiH2]O1)(O[Si@H](O2)O[Si@H](O5)O)O3)O)O)O[Si](O4)(O)O)(O)O
Number of atoms68
Net Charge0
Forcefieldmultiple
Molecule ID338044
Visibility Public
Molecule Tags

Force Field Parameters

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.

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Data

Current Processing StateCompleted
Total Processing Time0:15:06 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Calculated Solvation Free Energy

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