(5Z)-5-[(7-Chloro-1H-indol-3-yl)methylene]-3-methyl-2,4-imidazolidinedione | C13H10ClN3O2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)6H76
FormulaC13H10ClN3O2
IUPAC InChI Key
QFYOFWONMGBMKN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H10ClN3O2/c1-17-12(18)10(16-13(17)19)5-7-6-15-11-8(7)3-2-4-9(11)14/h2-4,6,15H,5H2,1H3
IUPAC Name
Common Name(5Z)-5-[(7-Chloro-1H-indol-3-yl)methylene]-3-methyl-2,4-imidazolidinedione
Canonical SMILES (Daylight)
CN1C(=O)C(=[N]=[C]1=O)Cc1c[nH]c2c1cccc2Cl
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID337982
ChemSpider ID4593684
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

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) 1000 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 Time22:12:18 (hh:mm:ss)

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation