Molecule Type | heteromolecule |
Residue Name (RNME) | 8UN3 |
Formula | C50H62O49 |
IUPAC InChI Key | XKSLNCHPQXYFFH-WRPMBADRSA-N |
IUPAC InChI | InChI=1S/C50H70O49/c1-83-19-3(51)12(60)44(93-27(19)35(67)68)86-21-5(53)14(62)46(95-29(21)37(71)72)88-23-7(55)16(64)48(97-31(23)39(75)76)90-25-9(57)18(66)50(99-33(25)41(79)80)91-26-10(58)17(65)49(98-34(26)42(81)82)89-24-8(56)15(63)47(96-32(24)40(77)78)87-22-6(54)13(61)45(94-30(22)38(73)74)85-20-4(52)11(59)43(84-2)92-28(20)36(69)70/h3-34,43-66H,1-2H3,(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)/t3-,4-,5-,6+,7-,8-,9+,10-,11-,12+,13-,14+,15+,16-,17-,18-,19+,20+,21+,22+,23+,24-,25+,26-,27+,28+,29+,30+,31+,32-,33+,34-,43-,44+,45+,46+,47-,48-,49-,50+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CO[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O[C@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)OC |
Number of atoms | 161 |
Net Charge | -8 |
Forcefield | multiple |
Molecule ID | 29037 |
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 | 0:35:54 (hh:mm:ss) |
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