C17H19NO5 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TV3X
FormulaC17H19NO5
IUPAC InChI Key
BQYHECHXLBBJKB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H19NO5/c1-20-13-7-5-12(6-8-13)18-17(19)11-9-14(21-2)16(23-4)15(10-11)22-3/h5-10H,1-4H3,(H,18,19)
IUPAC Name
3,4,5-Trimethoxy-N-(4-methoxyphenyl)benzamide
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)NC(=O)c1cc(OC)c(c(c1)OC)OC
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1401977
ChEMBL ID 89310
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 Time1:22:23 (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