Molecule Type | heteromolecule |
Residue Name (RNME) | NWN8 |
Formula | C47H74NO17 |
IUPAC InChI Key | CPXDZGFBZFIONY-FFOULXBISA-N |
IUPAC InChI | InChI=1S/C47H74NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26H2,1-4,48H3,(H,59,60)/b6-5+,9-7-,10-8-,13-11-,14-12-,17-15-,18-16-/t27-,28-,29-,30+,31+,32-,33+,34+,35+,36+,37+,38-,40+,41-,42+,43+,44+,46-,47+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@@H]1CC[C@@H](O)[C@H](O)C[C@@H](O)C[C@]2(O)C[C@@H](O)[C@H]([C@@H](O2)C[C@@H](/C=CC=C/C=CC=CC=C/C=CC=C/[C@@H]([C@H]([C@H]([C@@H](OC(=O)C[C@H](C1)O)C)C)O)C)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)[NH3])O)C(=O)O |
Number of atoms | 139 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 30813 |
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 | 0:41:01 (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