| Molecule Type | heteromolecule |
| Residue Name (RNME) | E64A |
| Formula | C13H23N4O8P |
| IUPAC InChI Key | QZPYPRWOEDQNNW-OORONAJNSA-N |
| IUPAC InChI | InChI=1S/C13H25N4O8P/c1-6(11(19)14-5)16-13(21)10(8(3)25-26(22,23)24)17-12(20)7(2)15-9(4)18/h6-8,10H,1-5H3,(H,14,19)(H,15,18)(H,16,21)(H,17,20)(H2,22,23,24)/t6-,7-,8+,10-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CNC(=O)[C@@H](NC(=O)[C@H]([C@H](O[P@](=[O-])(O)[O-])C)NC(=O)[C@@H](NC(=O)C)C)C |
| Number of atoms | 49 |
| Net Charge | -2 |
| Forcefield | multiple |
| Molecule ID | 1210417 |
| 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, 9:16:25 (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 |
|---|---|---|---|---|---|---|---|
| 1210417 | C13H23N4O8P | - | 49 | -2 | ATB | 0.000 | Compare with |
| 1206240 | C13H23N4O8P | - | 49 | -2 | ATB | 84.803 | Compare with |
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