Molecule Type | heteromolecule |
Residue Name (RNME) | JZA4 |
Formula | C13H15N5OS |
IUPAC InChI Key | LERGNUDZYANJIO-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H16N5OS/c1-5-9-7(2)18-6-10(11-17-16-8(3)19-11)14-13(18)15-12(9)20-4/h5-6H2,1-4H3 |
IUPAC Name | |
Common Name | 6-Ethyl-5-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)-7-(methylsulfanyl)imidazo[1,2-a]pyrimidine |
Canonical SMILES (Daylight) | CSC1=[N]=[C]2=[N]=C(CN2C(=C1CC)C)c1oc(nn1)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 306491 |
ChemSpider ID | 14795445 |
ChEMBL ID | 62607 |
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, 17:18:08 (hh:mm:ss) |
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