Molecule Type | heteromolecule |
Residue Name (RNME) | E948 |
Formula | C122H224N10O47 |
IUPAC InChI Key | GIEHMQAADVQGIK-NICKTOELSA-N |
IUPAC InChI | InChI=1S/C122H224N10O47/c1-49(2)13-11-15-51(5)59-21-23-61-57-19-17-53-37-55(29-33-119(53,7)63(57)31-35-121(59,61)9)159-77(145)27-25-75(143)131-87-99(157)108(74(48-142)169-117(87)178-105-71(45-139)167-111(85(129)96(105)154)171-100-66(40-134)161-109(158)79(123)91(100)149)177-116-84(128)95(153)104(70(44-138)166-116)174-113-81(125)92(150)102(68(42-136)163-113)173-112-82(126)93(151)103(69(43-137)164-112)175-114-86(130)97(155)106(72(46-140)168-114)179-118-88(98(156)107(73(47-141)170-118)176-115-83(127)94(152)101(67(41-135)165-115)172-110-80(124)90(148)89(147)65(39-133)162-110)132-76(144)26-28-78(146)160-56-30-34-120(8)54(38-56)18-20-58-62-24-22-60(52(6)16-12-14-50(3)4)122(62,10)36-32-64(58)120/h49-118,131-158H,11-48,126-129H2,1-10,123-125,130H3/t51-,52-,53-,54-,55+,56+,57+,58+,59-,60-,61+,62+,63+,64+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75+,76+,77+,78+,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)[NH3+])O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)N)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)N[C@H](CC[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2CC[C@@H]3[C@@H](CCCC(C)C)C)C)C)O)O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)N)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)[NH3+])O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3+])O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N[C@H](CC[C@H](O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCCC(C)C)C)C)C)O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3+])O)O)O)N |
Number of atoms | 403 |
Net Charge | 4 |
Forcefield | multiple |
Molecule ID | 302823 |
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 | 8:19:52 (hh:mm:ss) |
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