Molecule Type | heteromolecule |
Residue Name (RNME) | WF07 |
Formula | C14H13ClN4O2S |
IUPAC InChI Key | GFOOKDHTGGVASH-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H14ClN4O2S/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/h3-6,10H,7H2,1-2H3,(H,17,20,21) |
IUPAC Name | |
Common Name | 7-(4-Chlorobenzyl)-3-methyl-8-(methylsulfanyl)-3,7-dihydro-1H-purine-2,6-dione |
Canonical SMILES (Daylight) | CSC1=[N]=C2[C@H](N1Cc1ccc(cc1)Cl)C(=O)NC(=O)N2C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 320293 |
ChemSpider ID | 655266 |
ChEMBL ID | 1304687 |
Visibility | Public |
Molecule Tags |
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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 |
Current Processing State | Completed |
Total Processing Time | 12:34:57 (hh:mm:ss) |
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