| Molecule Type | heteromolecule |
| Residue Name (RNME) | 4O48 |
| Formula | C130H179N9O53S |
| IUPAC InChI Key | WZUZQJDYZMRUML-GNGLXGLLSA-N |
| IUPAC InChI | InChI=1S/C130H182N9O53S/c1-15-16-34-184-104(148)32-27-73(122(161)162)37-67(114(131)153)18-20-69(116(133)155)41-83(124(165)166)84(125(167)168)42-70(117(134)156)21-19-68(115(132)154)38-78(123(163)164)40-77(119(136)158)46-86(126(169)170)130(4,128(173)185-35-33-139(5,6)7)54-79(120(137)159)39-72(121(160)138-129(2,3)62-193(174,175)176)23-22-71(118(135)157)50-99(127(171)172)186-89-31-26-66(49-95(89)180-11)110-103(61-146)190-111-80(81-45-76(53-98(183-14)112(81)192-110)108(152)101(59-144)187-88-28-17-63(55-140)36-92(88)177-8)44-75(52-96(111)181-12)107(151)102(60-145)189-90-29-24-64(47-93(90)178-9)106(150)100(58-143)188-91-30-25-65(48-94(91)179-10)109-85(56-141)82-43-74(105(149)87(147)57-142)51-97(182-13)113(82)191-109/h17,24-26,28-31,36,43-45,47-49,51-53,67-73,77-79,83-87,99-103,105-110,140-147,149-152,174-176H,15-16,18-23,27,32-35,37-42,46,50,54-62H2,1-14H3,(H2,131,153)(H2,132,154)(H2,133,155)(H2,134,156)(H2,135,157)(H2,136,158)(H2,137,159)(H,138,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,171,172)/t67-,68+,69+,70-,71-,72-,73+,77+,78-,79+,83+,84-,85+,86+,87+,99-,100-,101+,102+,103-,105+,106-,107+,108-,109+,110-,130-/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CCCCOC(=O)CC[C@H](C(=O)O)C[C@H](C(=O)N)CC[C@H](C(=O)N)C[C@@H]([C@H](C(=O)O)C[C@H](C(=O)N)CC[C@H](C(=O)N)C[C@@H](C(=O)O)C[C@H](C(=O)N)C[C@H]([C@](C(=O)OCC[N+](C)(C)C)(C[C@@H](C(=O)N)C[C@H](C(=O)NC(CS(O)([O-])[O-])(C)C)CC[C@@H](C(=O)N)C[C@H](C(=O)O)Oc1ccc(cc1OC)[C@H]1Oc2c(OC)cc(cc2c2c(O[C@@H]1CO)c(OC)cc(c2)[C@@H]([C@@H](Oc1ccc(cc1OC)[C@H]([C@H](Oc1ccc(cc1OC)[C@@H]1Oc2c([C@@H]1CO)cc(cc2OC)[C@@H]([C@H](CO)O)O)CO)O)CO)O)[C@H]([C@@H](Oc1ccc(cc1OC)CO)CO)O)C)C(=O)O)C(=O)O |
| Number of atoms | 372 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 2051394 |
| 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 (ωB97X/6-31G*) | DFT (ωB97X/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 | 6:35:34 (hh:mm:ss) |
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