C14H21NO4 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4V1G
FormulaC14H21NO4
IUPAC InChI Key
MKPGNCFEQQOHGP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H21NO4/c1-5-17-11-8-10(14(16)15-4)9-12(18-6-2)13(11)19-7-3/h8-9H,5-7H2,1-4H3,(H,15,16)
IUPAC Name
3,4,5-triethoxy-N-methylbenzamide
Common Name
Canonical SMILES (Daylight)
CCOc1cc(cc(c1OCC)OCC)C(=O)NC
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID355837
ChEMBL ID 1428109
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, 13:08:06 (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