| Molecule Type | heteromolecule |
| Residue Name (RNME) | ISTC |
| Formula | C31H36N6O8 |
| IUPAC InChI Key | NTJFYKCBLRFMEN-XDPQXRQDSA-N |
| IUPAC InChI | InChI=1S/C31H36N6O8/c1-16(38)27(37-28(41)21(32)10-11-26(39)40)30(43)35-24(12-17-14-33-22-8-4-2-6-19(17)22)29(42)36-25(31(44)45)13-18-15-34-23-9-5-3-7-20(18)23/h2-9,14-16,21,24-25,27,33-34,38H,10-13,32H2,1H3,(H,35,43)(H,36,42)(H,37,41)(H,39,40)(H,44,45)/t16-,21+,24+,25+,27+/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | OC(=O)CC[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)Cc1c[nH]c2c1cccc2)Cc1c[nH]c2c1cccc2)[C@@H](O)C)N |
| Number of atoms | 81 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 458783 |
| 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 | 0:20:17 (hh:mm:ss) |
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