| Molecule Type | heteromolecule |
| Residue Name (RNME) | 63WR |
| Formula | C76H127N9O31S |
| IUPAC InChI Key | IPQLXTPNLKNYAH-YWYYWPJISA-N |
| IUPAC InChI | InChI=1S/C76H130N9O31S/c1-10-13-27-113-58(88)25-23-48(72(107)114-28-14-11-2)34-52(73(108)115-29-15-12-3)36-51(68(99)100)32-44(61(79)91)18-20-46(63(81)93)38-55(70(103)104)54(69(101)102)37-45(62(80)92)19-17-43(60(78)90)31-50(67(97)98)35-49(64(82)94)39-56(71(105)106)76(6,74(109)116-30-26-85(7,8)9)40-53(65(83)95)33-47(21-16-42(59(77)89)22-24-57(86)87)66(96)84-75(4,5)41-117(110,111)112/h42-56,110-112H,10-41H2,1-9H3,(H2,77,89)(H2,78,90)(H2,79,91)(H2,80,92)(H2,81,93)(H2,82,94)(H2,83,95)(H,84,96)(H,86,87)(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)/t42-,43+,44-,45-,46+,47-,48-,49+,50-,51-,52-,53+,54-,55+,56+,76-/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CCCCOC(=O)[C@H](C[C@H](C(=O)OCCCC)CCC(=O)OCCCC)C[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)CCC(=O)O)C)C(=O)O)C(=O)O |
| Number of atoms | 244 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 2051602 |
| 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 | 0:35:29 (hh:mm:ss) |
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