Molecule Type | heteromolecule |
Residue Name (RNME) | CJWG |
Formula | C48H58O52 |
IUPAC InChI Key | HGQOPAUKKVKVFW-GEUZFJNLSA-N |
IUPAC InChI | InChI=1S/C48H66O52/c49-1-9(57)41(81)83-25(33(65)66)17(1)85-43-11(59)5(53)21(29(89-43)37(73)74)95-97-23-7(55)13(61)45(91-31(23)39(77)78)87-19-3(51)15(63)47(93-27(19)35(69)70)99-100-48-16(64)4(52)20(28(94-48)36(71)72)88-46-14(62)8(56)24(32(92-46)40(79)80)98-96-22-6(54)12(60)44(90-30(22)38(75)76)86-18-2(50)10(58)42(82)84-26(18)34(67)68/h1-32,41-64,81-82H,(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)/t1-,2-,3-,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+,41-,42-,43-,44-,45-,46-,47+,48+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC([C@H]1O[C@@H](OO[C@@H]2O[C@H](C(O)O)[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@H](C(O)O)[C@H]([C@@H]([C@H]2O)O)OO[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)C(O)O)C(O)O)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](C(O)O)[C@H]([C@@H]([C@H]1O)O)OO[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)O)C(O)O)C(O)O)O)O)O |
Number of atoms | 158 |
Net Charge | -8 |
Forcefield | multiple |
Molecule ID | 259340 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
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 | 0:59:07 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted