H28O32Si16 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)BZUQ
FormulaH28O32Si16
IUPAC InChI Key
IBRASRRGYDRGTB-XTLYVAFXSA-N
IUPAC InChI
InChI=1S/H28O32Si16/c1-33-16-40-17-35-15-36-20-45(13)25-41-18-37-21-47(19-34-2,32-48(26-40,23-39(5)6)30-44(11,12)28-45)31-46(14,22-38(3)4)29-43(9,10)27-42(7,8)24-41/h1-14,38-41H,33-37H2/t40-,41-,45-,46-,47+,48-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[SiH2]O[Si@@H]1O[SiH2]O[SiH2]O[Si@]2(O[Si](O[Si@](O1)(O[SiH](O)O)O[Si@@]1(O[SiH2]O)O[SiH2]O[Si@@H](O2)O[Si](O[Si](O[Si@@](O1)(O)O[SiH](O)O)(O)O)(O)O)(O)O)O
Number of atoms76
Net Charge0
Forcefieldmultiple
Molecule ID338049
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 Time0:10:44 (hh:mm:ss)

Similar compounds (1-1 of 1)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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Calculated Solvation Free Energy

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