Molecule Type | heteromolecule |
Residue Name (RNME) | 2L03 |
Formula | C12H10N4O2S2 |
IUPAC InChI Key | RMMQIRTYXJHQCY-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C12H12N4O2S2/c1-7-2-3-8-10(14-7)16-12(18-8)20-6-9(17)15-11-13-4-5-19-11/h3-4H,2,5-6H2,1H3,(H,15,17) |
IUPAC Name | 2-[(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide |
Common Name | |
Canonical SMILES (Daylight) | C[C]1=CC=C2[C](=[N]=1)=[N]=C(O2)SCC(=O)NC1=[N]=[CH]=CS1 |
Number of atoms | 30 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 175509 |
ChEMBL ID | 3637815 |
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 | 13 days, 20:57:04 (hh:mm:ss) |
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