C20H17ClN6O3 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)J03K
FormulaC20H17ClN6O3
IUPAC InChI Key
RUQIEQIWEBUGJG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H18ClN6O3/c1-30-13-8-6-12(7-9-13)24-17(28)11-22-20-25-18-14(19(29)26-20)10-23-27(18)16-5-3-2-4-15(16)21/h2-10,14,22H,11H2,1H3,(H,24,28)(H,26,29)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
c1ccc(c(Cl)c1)N1C2=[N]=C(NC(=O)[C@@H]2C=N1)NCC(=O)Nc1ccc(cc1)OC
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2028298
ChEMBL ID 3360411
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 Time2:22:04 (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