| Molecule Type | heteromolecule |
| Residue Name (RNME) | 1H46 |
| Formula | C60H82N10O18S |
| IUPAC InChI Key | CRAOXJMEESWFSA-QTLHBZQXSA-N |
| IUPAC InChI | InChI=1S/C60H82N10O18S/c1-29(2)49(57(83)65-39(19-23-47(75)76)55(81)69-51(31(5)6)59(85)86)67-53(79)33(9)63-45(73)27-61-43(71)25-35-11-15-37(16-12-35)41-21-22-42(89-41)38-17-13-36(14-18-38)26-44(72)62-28-46(74)64-34(10)54(80)68-50(30(3)4)58(84)66-40(20-24-48(77)78)56(82)70-52(32(7)8)60(87)88/h11-18,21-22,29-34,39-40,49-52H,19-20,23-28H2,1-10H3,(H,61,71)(H,62,72)(H,63,73)(H,64,74)(H,65,83)(H,66,84)(H,67,79)(H,68,80)(H,69,81)(H,70,82)(H,75,76)(H,77,78)(H,85,86)(H,87,88)/t33-,34-,39-,40+,49-,50-,51-,52+/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CCC(=O)O)C(C)C)NC(=O)CNC(=O)Cc1ccc(cc1)c1ccc(s1)c1ccc(cc1)CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)C(C)C)CCC(=O)O)C(C)C)C |
| Number of atoms | 171 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 361825 |
| 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 | 0:18:07 (hh:mm:ss) |
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