C19H17N5O2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LS6C
FormulaC19H17N5O2
IUPAC InChI Key
KQZPHYGDVAAVKD-LSHDLFTRSA-N
IUPAC InChI
InChI=1S/C19H17N5O2/c1-25-15-8-7-12(9-16(15)26-2)10-22-24-19-18-17(20-11-21-19)13-5-3-4-6-14(13)23-18/h3-11,23-24H,1-2H3/b22-10+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc(/C=N/NC2=[N]=[CH]=[N]=[C]3=C2Nc2c3cccc2)ccc1OC
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741524
ChEMBL ID 1974664
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 Time4:28:05 (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