Molecule Type | heteromolecule |
Residue Name (RNME) | XWEL |
Formula | C15H14ClN3OS |
IUPAC InChI Key | CVBQTNXMIQRKOG-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H15ClN3OS/c1-8(2)13-18-14-12(15(20)19(13)17)11(7-21-14)9-3-5-10(16)6-4-9/h3-8,12H,17H2,1-2H3 |
IUPAC Name | |
Common Name | 3-Amino-5-(4-chlorophenyl)-2-isopropylthieno[2,3-d]pyrimidin-4(3H)-one |
Canonical SMILES (Daylight) | CC(C)C1=[N]=C2[C@H](C(=O)N1N)C(=CS2)c1ccc(cc1)Cl |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 326423 |
ChemSpider ID | 800006 |
ChEMBL ID | 1496901 |
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 | 1 day, 17:58:54 (hh:mm:ss) |
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