Molecule Type | heteromolecule |
Residue Name (RNME) | UY6L |
Formula | C78H149N12O52 |
IUPAC InChI Key | MQJMBCFVWGHVLK-HGDDTWHOSA-N |
IUPAC InChI | InChI=1S/C78H149N12O52/c1-16(103)88-40-54(117)65(29(14-101)129-76(40)140-56-20(5-92)120-67(119)31(79)45(56)108)138-74-36(84)49(112)60(24(9-96)125-74)134-71-35(83)48(111)59(23(8-95)124-71)136-73-39(87)52(115)63(27(12-99)128-73)142-78-42(90-18(3)105)55(118)66(30(15-102)131-78)139-75-37(85)50(113)61(25(10-97)126-75)133-70-33(81)46(109)57(21(6-93)122-70)132-69-34(82)47(110)58(22(7-94)123-69)135-72-38(86)51(114)62(26(11-98)127-72)141-77-41(89-17(2)104)53(116)64(28(13-100)130-77)137-68-32(80)44(107)43(106)19(4-91)121-68/h19-78,91-102,106-119H,4-15H2,1-3,79-87H3,(H,88,103)(H,89,104)(H,90,105)/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+,74+,75+,76+,77+,78+/m1/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)[NH3])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)[NH3])O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)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]1[NH3])O)O[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]1[NH3])O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3])O)O)O)NC(=O)C |
Number of atoms | 291 |
Net Charge | 9 |
Forcefield | multiple |
Molecule ID | 462302 |
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 | 7:23:16 (hh:mm:ss) |
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