C15H30O5Si | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)27OU
FormulaC15H30O5Si
IUPAC InChI Key
IWKBRTADJUBWFS-UBHGWVTLSA-N
IUPAC InChI
InChI=1S/C15H30O5Si/c1-4-5-6-7-11(8-12(16)17)19-14-13(18)9(2)10(3)15(21)20-14/h9-11,13-15,18H,4-8H2,1-3,21H3,(H,16,17)/t9-,10-,11+,13-,14+,15+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCC[C@@H](O[C@@H]1O[C@H]([SiH3])[C@H]([C@@H]([C@@H]1O)C)C)CC(=O)O
Number of atoms51
Net Charge0
Forcefieldmultiple
Molecule ID598159
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:

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Data

Current Processing StateCompleted
Total Processing Time0:03:09 (hh:mm:ss)

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Calculated Solvation Free Energy

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