C40H62O20 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)713S
FormulaC40H62O20
IUPAC InChI Key
QLTKZPMHXALFOF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C40H62O20/c41-21-1-2-23-53-33(44)13-14-34(45)55-26-5-6-27-57-37(48)17-18-38(49)59-30-9-10-31-60-40(51)20-19-39(50)58-29-8-7-28-56-36(47)16-15-35(46)54-25-4-3-24-52-32(43)12-11-22-42/h22,41H,1-21,23-31H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCCCOC(=O)CCC(=O)OCCCCOC(=O)CCC(=O)OCCCCOC(=O)CCC(=O)OCCCCOC(=O)CCC(=O)OCCCCOC(=O)CCC=O
Number of atoms122
Net Charge0
Forcefieldmultiple
Molecule ID2016743
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.
Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time0:10:22 (hh:mm:ss)

ATB Pipeline Setting

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation

Conditions of Use