| Molecule Type | heteromolecule |
| Residue Name (RNME) | UXQW |
| Formula | C62H86N10O18S |
| IUPAC InChI Key | BSUCMSJCQOKEHJ-QSRAAZCGSA-N |
| IUPAC InChI | InChI=1S/C62H86N10O18S/c1-31(2)51(59(85)67-41(21-27-49(77)78)57(83)71-53(33(5)6)61(87)88)69-55(81)35(9)65-47(75)29-63-45(73)25-15-37-11-17-39(18-12-37)43-23-24-44(91-43)40-19-13-38(14-20-40)16-26-46(74)64-30-48(76)66-36(10)56(82)70-52(32(3)4)60(86)68-42(22-28-50(79)80)58(84)72-54(34(7)8)62(89)90/h11-14,17-20,23-24,31-36,41-42,51-54H,15-16,21-22,25-30H2,1-10H3,(H,63,73)(H,64,74)(H,65,75)(H,66,76)(H,67,85)(H,68,86)(H,69,81)(H,70,82)(H,71,83)(H,72,84)(H,77,78)(H,79,80)(H,87,88)(H,89,90)/t35-,36-,41+,42+,51-,52-,53+,54+/m1/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)CCc1ccc(cc1)c1ccc(s1)c1ccc(cc1)CCC(=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 | 177 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 364806 |
| 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 | 1:44:09 (hh:mm:ss) |
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