C21H18N4O3 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MY2A
FormulaC21H18N4O3
IUPAC InChI Key
OBVIWCGGDNCHMK-OEAKJJBVSA-N
IUPAC InChI
InChI=1S/C21H18N4O3/c1-28-19-13-15(11-12-22-19)14-23-25-21(27)17-7-9-18(10-8-17)24-20(26)16-5-3-2-4-6-16/h2-14H,1H3,(H,24,26)(H,25,27)/b23-14+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CO[C]1=[N]=CC=C(C=1)/C=N/NC(=O)c1ccc(cc1)NC(=O)c1ccccc1
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1960729
ChEMBL ID 3394914
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 Time1:54:50 (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