Molecule Type | heteromolecule |
Residue Name (RNME) | GFNM |
Formula | C70H140O56S7 |
IUPAC InChI Key | XQRWZHUIYQBDGW-CKUMNNFSSA-N |
IUPAC InChI | InChI=1S/C70H140O56S7/c71-43-50(78)64-113-36(29-106-15-1-8-22-127(85,86)87)57(43)120-65-51(79)44(72)59(38(114-65)31-108-17-3-10-24-129(91,92)93)122-67-53(81)46(74)61(40(116-67)33-110-19-5-12-26-131(97,98)99)124-69-55(83)48(76)63(42(118-69)35-112-21-7-14-28-133(103,104)105)126-70-56(84)49(77)62(41(119-70)34-111-20-6-13-27-132(100,101)102)125-68-54(82)47(75)60(39(117-68)32-109-18-4-11-25-130(94,95)96)123-66-52(80)45(73)58(121-64)37(115-66)30-107-16-2-9-23-128(88,89)90/h36-105H,1-35H2/t36-,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+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@@H]1[C@H]2O[C@@H]3O[C@@H](COCCCCS(O)(O)O)[C@@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@@H](COCCCCS(O)(O)O)[C@@H]([C@H]([C@@H]3O)O)O[C@H]3O[C@@H](COCCCCS(O)(O)O)[C@@H]([C@H]([C@@H]3O)O)O[C@H]3O[C@H]([C@H](O[C@@H]4O[C@H]([C@H](O[C@H]5O[C@H]([C@H](O[C@H]([C@H]1O)O[C@H]2COCCCCS(O)(O)O)[C@@H](O)[C@@H]5O)COCCCCS(O)(O)O)[C@H](O)[C@H]4O)COCCCCS(O)(O)O)[C@@H](O)[C@H]3O)COCCCCS(O)(O)O |
Number of atoms | 273 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 459028 |
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 | 4:17:15 (hh:mm:ss) |
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