C43H88O22 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)7VBG
FormulaC43H88O22
IUPAC InChI Key
SWVMFUJFAGAJCE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C43H88O22/c1-45-4-5-47-8-9-49-12-13-51-16-17-53-20-21-55-24-25-57-28-29-59-32-33-61-36-37-63-40-41-65-43-42-64-39-38-62-35-34-60-31-30-58-27-26-56-23-22-54-19-18-52-15-14-50-11-10-48-7-6-46-3-2-44/h44H,2-43H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
Number of atoms153
Net Charge0
Forcefieldmultiple
Molecule ID335360
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 Time0:30:06 (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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