| Molecule Type | heteromolecule |
| Residue Name (RNME) | 3BTA |
| Formula | C11H15BrN4 |
| IUPAC InChI Key | TWGXSJFNKGROMO-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C11H16BrN4/c1-3-15(4-2)8-9-10(12)16-7-5-6-13-11(16)14-9/h5-7,10H,3-4,8H2,1-2H3 |
| IUPAC Name | N-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methyl]-N-ethylethanamine |
| Common Name | N-[(3-Bromoimidazo[1,2-a]pyrimidin-2-yl)methyl]-N-ethylethanamine |
| Canonical SMILES (Daylight) | CCN(C[C]1=[N]=[C]2=[N]=CC=CN2C=1Br)CC |
| Number of atoms | 31 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 186409 |
| ChemSpider ID | 4188391 |
| ChEMBL ID | 1454979 |
| 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 | 34 days, 22:59:59 (hh:mm:ss) |
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