Molecule Type | heteromolecule |
Residue Name (RNME) | BP26 |
Formula | C13H14BrN5O2 |
IUPAC InChI Key | PDOWGYFTLSOHCY-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H15BrN5O2/c1-5-8-6(2)19-10(14)9(11-15-7(3)21-18-11)16-13(19)17-12(8)20-4/h10H,5H2,1-4H3 |
IUPAC Name | |
Common Name | 3-Bromo-6-ethyl-7-methoxy-5-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)imidazo[1,2-a]pyrimidine |
Canonical SMILES (Daylight) | CCC1=C(N2[C](=[N]=C1OC)=[N]=C([C@H]2Br)[C]1=NOC(=[N]=1)C)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 306513 |
ChemSpider ID | 23156534 |
ChEMBL ID | 66649 |
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, 15:59:16 (hh:mm:ss) |
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