C21H17N3O2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PGNS
FormulaC21H17N3O2
IUPAC InChI Key
UCVYMPVNSUHFBV-PREBZYBQSA-N
IUPAC InChI
InChI=1S/C21H18N3O2/c25-19-7-3-5-17-14(13-24-21(17)19)8-9-20(26)22-11-10-15-12-23-18-6-2-1-4-16(15)18/h1-9,11-13,22-25H,10H2/b9-8+,22-11+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
c1cc2[nH]cc(c2cc1)C/C=[NH]/C(=O)/C=C/c1c2cccc(O)c2[nH]c1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755008
ChEMBL ID 3353129
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 Time8:09:46 (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