2-(2,3-Dimethyl-1H-3,1-benzimidazol-3-ium-1-yl)-3-ethoxy-3-oxo-1-propen-1-olate | C14H16N2O3 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Z6UX
FormulaC14H16N2O3
IUPAC InChI Key
JNZOTRXNSXXVGK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H18N2O3/c1-4-19-14(18)13(9-17)16-10(2)15(3)11-7-5-6-8-12(11)16/h5-10,13H,4H2,1-3H3
IUPAC Name
Common Name2-(2,3-Dimethyl-1H-3,1-benzimidazol-3-ium-1-yl)-3-ethoxy-3-oxo-1-propen-1-olate
Canonical SMILES (Daylight)
CCOC(=O)[C@@H](N1c2ccccc2N([C@@H]1C)C)C=O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335644
ChemSpider ID433450
ChEMBL ID 1979044
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 Time1 day, 8:42:00 (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