C74H150O37 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)MEL0
FormulaC74H150O37
IUPAC InChI Key
NFKFORMSAPDNRX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C74H150O37/c1-3-76-18-19-86-36-37-91-42-38-87-29-22-80-11-6-14-83-26-34-99-60-66-106-71-110-74-109-69-63-103-57-54-97-51-48-94-45-41-90-31-23-79-10-5-13-82-25-33-98-58-64-104-70-105-65-59-101-55-52-95-49-46-92-43-39-89-32-24-81-12-7-15-84-27-35-100-61-67-107-72-111-73-108-68-62-102-56-53-96-50-47-93-44-40-88-30-21-78-9-4-8-77-20-28-85-17-16-75-2/h3-74H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COCCOCCOCCCOCCOCCOCCOCCOCCOCOCOCCOCCOCCCOCCOCCOCCOCCOCCOCOCCOCCOCCCOCCOCCOCCOCCOCCOCOCOCCOCCOCCCOCCOCCOCCOCCOCC
Number of atoms261
Net Charge0
Forcefieldmultiple
Molecule ID330322
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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Dihedrals

Data

Current Processing StateCompleted
Total Processing Time4:02:20 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Calculated Solvation Free Energy

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