C25H36O2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)MRU2
FormulaC25H36O2
IUPAC InChI Key
JKAJWKJEMDNKAH-QNEBEIHSSA-N
IUPAC InChI
InChI=1S/C25H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(26)27-23-24-20-17-16-18-21-24/h6-7,9-10,12-13,16-18,20-21H,2-5,8,11,14-15,19,22-23H2,1H3/b7-6-,10-9-,13-12-
IUPAC Name
phenylmethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Common Name
Canonical SMILES (Daylight)
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCc1ccccc1
Number of atoms63
Net Charge0
Forcefieldmultiple
Molecule ID701566
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 Time0:03:02 (hh:mm:ss)

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation