| Molecule Type | heteromolecule |
| Residue Name (RNME) | 71V6 |
| Formula | C75H122N14O40 |
| IUPAC InChI Key | OAXFIXAWWYHMAQ-MWKCBPNZSA-N |
| IUPAC InChI | InChI=1S/C75H122N14O40/c1-26(30(5)94)77-67(109)38(15-13-17-40(69(112)113)86-48(100)21-19-42(71(116)117)89-63(105)28(3)79-65(107)32(7)123-60-52(84-36(11)98)73(119)125-46(25-93)58(60)129-56-44(23-91)127-75(121)54(102)50(56)82-34(9)96)87-61(103)29(4)80-66(108)37(76)14-12-16-39(68(110)111)85-47(99)20-18-41(70(114)115)88-62(104)27(2)78-64(106)31(6)122-59-51(83-35(10)97)72(118)124-45(24-92)57(59)128-55-43(22-90)126-74(120)53(101)49(55)81-33(8)95/h26-29,31-32,37-46,49-60,72-75,90-93,101-102,118-121H,12-25,76H2,1-11H3,(H,77,109)(H,78,106)(H,79,107)(H,80,108)(H,81,95)(H,82,96)(H,83,97)(H,84,98)(H,85,99)(H,86,100)(H,87,103)(H,88,104)(H,89,105)(H,110,111)(H,112,113)(H,114,115)(H,116,117)/t26-,27+,28+,29-,31+,32-,37-,38-,39+,40+,41+,42+,43+,44+,45+,46+,49+,50+,51+,52+,53+,54+,55-,56-,57+,58+,59+,60+,72+,73+,74-,75-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1NC(=O)C)O)O)O[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)CCC(=O)N[C@@H](C(=O)O)CCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)C)C)CCC[C@H](C(=O)O)NC(=O)CC[C@H](C(=O)O)NC(=O)[C@H](NC(=O)[C@@H](O[C@@H]1[C@@H](NC(=O)C)[C@H](O)O[C@@H]([C@H]1O[C@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1NC(=O)C)O)O)CO)C)C)C)N)C)C)NC(=O)C |
| Number of atoms | 251 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 543308 |
| 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 | 1:57:12 (hh:mm:ss) |
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