Molecule Type | sugar |
Residue Name (RNME) | QFM3 |
Formula | C60H72O61 |
IUPAC InChI Key | SRDZVGROYBHVPN-WPTGTVTRSA-N |
IUPAC InChI | InChI=1S/C60H82O61/c61-1-2(62)31(41(82)83)113-52(13(1)73)105-23-4(64)15(75)54(115-33(23)43(86)87)107-25-6(66)17(77)56(117-35(25)45(90)91)109-27-8(68)19(79)58(119-37(27)47(94)95)111-29-10(70)21(81)60(121-39(29)49(98)99)112-30-11(71)20(80)59(120-40(30)50(100)101)110-28-9(69)18(78)57(118-38(28)48(96)97)108-26-7(67)16(76)55(116-36(26)46(92)93)106-24-5(65)14(74)53(114-34(24)44(88)89)104-22-3(63)12(72)51(102)103-32(22)42(84)85/h1-40,51-81,102H,(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H,98,99)(H,100,101)/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+,33+,34+,35+,36+,37+,38+,39+,40+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [O-]=C([C@@H]1O[C@@H](O[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@@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(=[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)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)O)O)O |
Number of atoms | 193 |
Net Charge | -10 |
Forcefield | multiple |
Molecule ID | 20549 |
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 | 3:12:46 (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