C17H18N2O6 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DXOJ
FormulaC17H18N2O6
IUPAC InChI Key
MWGUCPUTTUGOFD-KPKJPENVSA-N
IUPAC InChI
InChI=1S/C17H18N2O6/c1-4-5-11-6-10(8-13(24-2)15(11)21)7-12-16(22)19(17(23)18-12)9-14(20)25-3/h4,6-8,21H,1,5,9H2,2-3H3,(H,18,23)/b12-7+
IUPAC Name
methyl 2-[(4E)-4-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
Common Name
Canonical SMILES (Daylight)
C=CCc1cc(/C=C\2/NC(=O)N(C2=O)CC(=O)OC)cc(c1O)OC
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727319
ChEMBL ID 1496075
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 Time23:28:05 (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