| Molecule Type | heteromolecule |
| Residue Name (RNME) | _UNT |
| Formula | C46H49O30 |
| IUPAC InChI Key | JRSHKMHDJOOFTE-KITJCTQHSA-N |
| IUPAC InChI | InChI=1S/C46H64O30/c1-17(32(47)48)3-19(34(51)52)5-21(36(55)56)7-23(38(59)60)9-25(40(63)64)11-27(42(67)68)13-29(44(71)72)15-31(46(75)76)16-30(45(73)74)14-28(43(69)70)12-26(41(65)66)10-24(39(61)62)8-22(37(57)58)6-20(35(53)54)4-18(2)33(49)50/h17-31H,3-16H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)/t17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+ |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | C[C@H](C(=O)O)C[C@@H](C(=O)O)C[C@H](C(=O)O)C[C@@H](C(=O)O)C[C@H](C(=O)O)C[C@@H](C(=O)O)C[C@H](C(=O)O)C[C@@H](C(=O)O)C[C@H](C(=O)O)C[C@@H](C(=O)O)C[C@H](C(=O)O)C[C@@H](C(=O)O)C[C@H](C(=O)O)C[C@@H](C(=O)O)C[C@H](C(=O)O)C |
| Number of atoms | 125 |
| Net Charge | -15 |
| Forcefield | multiple |
| Molecule ID | 16409 |
| 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 | 0:28:13 (hh:mm:ss) |
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