| Molecule Type | heteromolecule |
| Residue Name (RNME) | LWBN |
| Formula | C16H24N4 |
| IUPAC InChI Key | UZLKRLDYFXMXCY-XMEMTASGSA-N |
| IUPAC InChI | InChI=1S/C16H24N4/c1-2-12-13(14(17)20-15(18)19-12)16-6-9-3-10(7-16)5-11(4-9)8-16/h9-11H,2-8,17-18H2,1H3/t9-,10+,11-,16- |
| IUPAC Name | 5-(1-adamantyl)-6-ethylpyrimidine-2,4-diamine |
| Common Name | |
| Canonical SMILES (Daylight) | CCC1=[N]=[C](=[N]=[C](=C1[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)N)N |
| Number of atoms | 44 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1769068 |
| ChEMBL ID | 289978 |
| 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 | 2:03:59 (hh:mm:ss) |
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