C18H19N3O3 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MUOT
FormulaC18H19N3O3
IUPAC InChI Key
LEGPVHOKWASUAN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H19N3O3/c1-11-8-12(2)20-18(15(11)10-19)21(13(3)22)16-7-6-14(23-4)9-17(16)24-5/h6-9H,1-5H3
IUPAC Name
N-(3-cyano-4,6-dimethylpyridin-2-yl)-N-(2,4-dimethoxyphenyl)acetamide
Common Name
Canonical SMILES (Daylight)
N#CC1=C(C)C=[C](=[N]=C1N(c1ccc(cc1OC)OC)C(=O)C)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1719546
ChEMBL ID 1332507
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 Time1:09:21 (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