| Molecule Type | heteromolecule |
| Residue Name (RNME) | M1E2 |
| Formula | C65H103N14O24S |
| IUPAC InChI Key | LIDCYMYNOSPVFJ-VSUOEFAVSA-N |
| IUPAC InChI | InChI=1S/C65H104N14O24S/c1-32(2)28-43(59(96)71-39(18-22-51(87)88)56(93)77-46(31-48(68)82)64(101)79-26-9-11-47(79)62(99)73-42(65(102)103)10-7-8-25-66)74-61(98)45(30-35-12-14-36(81)15-13-35)75-55(92)38(17-21-50(85)86)70-57(94)41(24-27-104-6)72-60(97)44(29-33(3)4)76-63(100)53(34(5)80)78-58(95)40(19-23-52(89)90)69-54(91)37(67)16-20-49(83)84/h12-15,32-34,37-47,53,80-81H,7-11,16-31H2,1-6,66-67H3,(H2,68,82)(H,69,91)(H,70,94)(H,71,96)(H,72,97)(H,73,99)(H,74,98)(H,75,92)(H,76,100)(H,77,93)(H,78,95)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,102,103)/t34-,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,53+/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | [NH3+]CCCC[C@@H](C(=O)[O-])NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)[NH3+])CCC(=O)O)CC(C)C)CCSC)CCC(=O)O)Cc1ccc(cc1)O)CC(C)C)CCC(=O)O)CC(=O)N |
| Number of atoms | 207 |
| Net Charge | 1 |
| Forcefield | multiple |
| Molecule ID | 249523 |
| 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 | 2:10:23 (hh:mm:ss) |
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