Molecule Type | heteromolecule |
Residue Name (RNME) | 4ERA |
Formula | C108H182O91 |
IUPAC InChI Key | UOOMUFGDMPBZRO-RHZYHOQGSA-N |
IUPAC InChI | InChI=1S/C108H182O91/c109-1-19-37(127)38(128)57(147)92(166-19)184-75-21(3-111)168-94(59(149)40(75)130)186-77-23(5-113)170-96(61(151)42(77)132)188-79-25(7-115)172-98(63(153)44(79)134)190-81-27(9-117)174-100(65(155)46(81)136)192-83-29(11-119)176-102(67(157)48(83)138)194-85-31(13-121)178-104(69(159)50(85)140)196-87-33(15-123)180-106(71(161)52(87)142)198-89-35(17-125)182-108(73(163)54(89)144)199-90-36(18-126)181-107(72(162)55(90)145)197-88-34(16-124)179-105(70(160)53(88)143)195-86-32(14-122)177-103(68(158)51(86)141)193-84-30(12-120)175-101(66(156)49(84)139)191-82-28(10-118)173-99(64(154)47(82)137)189-80-26(8-116)171-97(62(152)45(80)135)187-78-24(6-114)169-95(60(150)43(78)133)185-76-22(4-112)167-93(58(148)41(76)131)183-74-20(2-110)165-91(164)56(146)39(74)129/h19-164H,1-18H2/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,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-,70-,71-,72-,73- |
IUPAC Name | |
Common Name | alpha-D-Glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-( |
Canonical SMILES (Daylight) | OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O |
Number of atoms | 381 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 714606 |
ChemSpider ID | 30778492 |
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 | 4:12:11 (hh:mm:ss) |
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