Molecule Type | sugar |
Residue Name (RNME) | EHFP |
Formula | C71H120O60 |
IUPAC InChI Key | LXUBCUNUANHJIU-AAOYGVKASA-N |
IUPAC InChI | InChI=1S/C71H120O60/c72-1-14-26(82)29(85)42(98)62(114-14)111-11-23-58(129-64-44(100)31(87)28(84)16(3-74)116-64)38(94)50(106)70(122-23)128-56-21(8-79)119-67(47(103)35(56)91)130-57-22(10-110-61-41(97)25(81)13(80)9-109-61)121-69(49(105)37(57)93)126-55-20(7-78)120-68(48(104)36(55)92)131-59-24(12-112-63-43(99)30(86)27(83)15(2-73)115-63)123-71(51(107)39(59)95)127-54-19(6-77)118-66(46(102)34(54)90)125-53-18(5-76)117-65(45(101)33(53)89)124-52-17(4-75)113-60(108)40(96)32(52)88/h13-108H,1-12H2/t13-,14+,15+,16+,17+,18+,19+,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-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO[C@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)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]2OC[C@@H]([C@@H]([C@H]2O)O)O)[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]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[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 | 251 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335248 |
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 | 3:24:48 (hh:mm:ss) |
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