| Molecule Type | heteromolecule |
| Residue Name (RNME) | 609I |
| Formula | C21H29N5O4 |
| IUPAC InChI Key | BKQYEOGNXOMGKM-LXIYXOSZSA-N |
| IUPAC InChI | InChI=1S/C21H29N5O4/c1-11-6-7-17-16(8-11)15(10-23-17)9-18(21(30)25-12(2)19(28)22-5)26-20(29)13(3)24-14(4)27/h6-8,10,12-13,18,23H,9H2,1-5H3,(H,22,28)(H,24,27)(H,25,30)(H,26,29)/t12-,13-,18-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CNC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cc(C)cc2)NC(=O)[C@@H](NC(=O)C)C)C |
| Number of atoms | 59 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1210317 |
| 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 | 5:14:34 (hh:mm:ss) |
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