Molecule Type | heteromolecule |
Residue Name (RNME) | DOV1 |
Formula | C30H62N5O21 |
IUPAC InChI Key | NKBGKRYJRWKLBU-UNGVDACOSA-N |
IUPAC InChI | InChI=1S/C30H62N5O21/c31-11-18(43)22(7(2-37)48-26(11)47)53-28-13(33)20(45)24(9(4-39)50-28)55-30-15(35)21(46)25(10(5-40)52-30)56-29-14(34)19(44)23(8(3-38)51-29)54-27-12(32)17(42)16(41)6(1-36)49-27/h6-30,36-47H,1-5H2,31-35H3/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27+,28+,29+,30+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)[NH3])O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)[NH3])O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3])O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3])O)O)O)[NH3] |
Number of atoms | 118 |
Net Charge | 5 |
Forcefield | multiple |
Molecule ID | 363477 |
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 | 0:19:37 (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