| Molecule Type | heteromolecule |
| Residue Name (RNME) | TB2R |
| Formula | C10H24N4O2 |
| IUPAC InChI Key | MQJRGTJKKHDDCF-YUMQZZPRSA-N |
| IUPAC InChI | InChI=1S/C10H24N4O2/c1-7(9(15)13-2)14-10(16)8(12)5-3-4-6-11/h7-8H,3-6H2,1-2,11-12H3,(H,13,15)(H,14,16)/t7-,8-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | C[C@@H](C(=O)NC)NC(=O)[C@H](CCCC[NH3])[NH3] |
| Number of atoms | 40 |
| Net Charge | 2 |
| Forcefield | multiple |
| Molecule ID | 1193617 |
| 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 | 7:59:44 (hh:mm:ss) |
The highlighted row is the currently viewed molecule with the following conditions:
Green: the current molecule has the lowest QM energy in the set.
Yellow: the current molecule is within 2 kJ.mol-1 of the minimum energy.
Red: the current molecule is above 2 kJ.mol-1 of the minimum energy.
| Molid | Formula | Iupac | Atoms | Charge | Curation | Δ Qm Optimized Energy (kJ.mol-1) > | Compare |
|---|---|---|---|---|---|---|---|
| 1193617 | C10H24N4O2 | - | 40 | 2 | ATB | 0.000 | Compare with |
| 367059 | C10H24N4O2 | - | 40 | 2 | ATB | 7.706 | Compare with |
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This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
