7-(4-Chlorobenzyl)-3-methyl-8-(methylsulfanyl)-3,7-dihydro-1H-purine-2,6-dione | C14H13ClN4O2S | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)WF07
FormulaC14H13ClN4O2S
IUPAC InChI Key
VZCMJXMQPOJJKU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H13ClN4O2S/c1-18-11-10(12(20)17-13(18)21)19(14(16-11)22-2)7-8-3-5-9(15)6-4-8/h3-6H,7H2,1-2H3,(H,17,20,21)
IUPAC Name
7-[(4-chlorophenyl)methyl]-3-methyl-8-methylsulfanylpurine-2,6-dione
Common Name7-(4-Chlorobenzyl)-3-methyl-8-(methylsulfanyl)-3,7-dihydro-1H-purine-2,6-dione
Canonical SMILES (Daylight)
CSC1=[N]=[C]2=C(N1Cc1ccc(cc1)Cl)C(=O)NC(=O)N2C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320293
ChemSpider ID655266
ChEMBL ID 1304687
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 Time12:34:57 (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

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation