Molecule Type | heteromolecule |
Residue Name (RNME) | 0CUK |
Formula | C42H67O14 |
IUPAC InChI Key | HERHMLOIKANUSF-GHLGEDQOSA-N |
IUPAC InChI | InChI=1S/C42H68O14/c1-38(2)16-20-19(21(17-38)35(52)56-36-31(48)28(45)27(44)23(18-43)53-36)10-14-41(6)22(20)8-9-25-40(5)13-12-26(39(3,4)24(40)11-15-42(25,41)7)54-37-32(49)29(46)30(47)33(55-37)34(50)51/h19-33,36-37,43-49H,8-18H2,1-7H3,(H,50,51)/t19-,20+,21-,22-,23-,24+,25-,26+,27-,28+,29+,30+,31-,32-,33+,36-,37-,40+,41-,42-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]1O[C@H](OC(=O)[C@@H]2CC(C)(C)C[C@H]3[C@H]2CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]2[C@]3(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O |
Number of atoms | 123 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 598185 |
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 | 0:07:03 (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