Molecule Type | heteromolecule |
Residue Name (RNME) | LHA |
Formula | C37H71N7O16 |
IUPAC InChI Key | UPJBLPPFOJGIJH-AFTVZRPJSA-N |
IUPAC InChI | InChI=1S/C37H71N7O16/c38-8-6-19(47)34(53)44-18-12-17(40)30(58-36-24(42)29(52)27(50)21(14-45)56-36)32(25(18)48)60-37-33(54-11-10-43-9-7-16-4-2-1-3-5-16)31(22(15-46)57-37)59-35-23(41)28(51)26(49)20(13-39)55-35/h1-5,17-33,35-37,45-52H,6-15,43H2,38-42H3,(H,44,53)/t17-,18+,19-,20-,21+,22+,23+,24+,25-,26+,27+,28+,29+,30+,31+,32+,33+,35+,36+,37-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [NH3+]CC[C@@H](C(=O)N[C@@H]1C[C@H]([NH3+])[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H]([C@H]([C@H]1OCC[NH2+]CCc1ccccc1)O[C@H]1O[C@@H](C[NH3+])[C@H]([C@@H]([C@H]1[NH3+])O)O)CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3+])O)O)O |
Number of atoms | 131 |
Net Charge | 6 |
Forcefield | multiple |
Molecule ID | 13883 |
PDB hetId | LHA |
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 | 19:18:24 (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