Molecule Type | heteromolecule |
Residue Name (RNME) | R8OE |
Formula | C86H134N4O53 |
IUPAC InChI Key | BSNDSYQAFMCWFY-WPCKMJAXSA-N |
IUPAC InChI | InChI=1S/C86H134N4O53/c1-3-5-7-9-11-19-25-89(28-36(93)87-31-21-15-13-16-22-31)70(111)62-54(38(95)34(92)30-127-62)129-81-48(105)42(99)58(66(138-81)75(119)120)133-85-52(109)45(102)61(69(142-85)78(125)126)136-86-53(110)46(103)60(68(143-86)77(123)124)135-84-51(108)44(101)57(65(141-84)74(117)118)132-80-47(104)40(97)55(63(137-80)71(112)90(26-20-12-10-8-6-4-2)29-37(94)88-32-23-17-14-18-24-32)130-82-49(106)43(100)59(67(139-82)76(121)122)134-83-50(107)41(98)56(64(140-83)73(115)116)131-79-39(96)33(91)27-35(128-79)72(113)114/h31-35,38-69,79-86,91-92,95-110H,3-30H2,1-2H3,(H,87,93)(H,88,94)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)/t33-,34+,35-,38+,39-,40-,41-,42-,43+,44+,45+,46-,47+,48+,49-,50+,51-,52-,53+,54-,55+,56+,57-,58+,59-,60+,61-,62-,63-,64-,65-,66-,67-,68-,69-,79-,80-,81-,82+,83-,84+,85+,86-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCN(C(=O)[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@@H]2C(=O)O)O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@@H]2C(=O)O)O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@@H]2C(=O)O)O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@@H]2C(=O)O)O[C@H]2[C@H](O)[C@H](O)CO[C@@H]2C(=O)N(CC(=O)NC2CCCCC2)CCCCCCCC)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O[C@H]1O[C@H](C(=O)O)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C[C@@H]([C@@H]1O)O)C(=O)O)O)O)CC(=O)NC1CCCCC1 |
Number of atoms | 277 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 850379 |
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 | 8:40:01 (hh:mm:ss) |
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