| Molecule Type | heteromolecule |
| Residue Name (RNME) | 6W16 |
| Formula | C120H202O101 |
| IUPAC InChI Key | CTEVPRINKWERLG-LOBPSKEGSA-N |
| IUPAC InChI | InChI=1S/C120H202O101/c121-1-21-41(141)42(142)63(163)102(184-21)204-83-23(3-123)186-104(65(165)44(83)144)206-85-25(5-125)188-106(67(167)46(85)146)208-87-27(7-127)190-108(69(169)48(87)148)210-89-29(9-129)192-110(71(171)50(89)150)212-91-31(11-131)194-112(73(173)52(91)152)214-93-33(13-133)196-114(75(175)54(93)154)216-95-35(15-135)198-116(77(177)56(95)156)218-97-37(17-137)200-118(79(179)58(97)158)220-99-39(19-139)202-120(81(181)60(99)160)221-100-40(20-140)201-119(80(180)61(100)161)219-98-38(18-138)199-117(78(178)59(98)159)217-96-36(16-136)197-115(76(176)57(96)157)215-94-34(14-134)195-113(74(174)55(94)155)213-92-32(12-132)193-111(72(172)53(92)153)211-90-30(10-130)191-109(70(170)51(90)151)209-88-28(8-128)189-107(68(168)49(88)149)207-86-26(6-126)187-105(66(166)47(86)147)205-84-24(4-124)185-103(64(164)45(84)145)203-82-22(2-122)183-101(182)62(162)43(82)143/h21-182H,1-20H2/t21-,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-,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+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+/m0/s1 |
| 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)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]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[C@H]1O[C@@H](CO)[C@H]([C@H]([C@H]1O)O)O)O)O |
| Number of atoms | 423 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 719217 |
| 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 | 11:38:09 (hh:mm:ss) |
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This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
