Molecule Type | heteromolecule |
Residue Name (RNME) | _PP1 |
Formula | C17H28NO10 |
IUPAC InChI Key | SKYNOQJAKWLZTF-RMNYBWTPSA-N |
IUPAC InChI | InChI=1S/C17H29NO10/c1-8(20)18-11-10(27-15(25)16(2,3)4)6-17(26-5,14(23)24)28-13(11)12(22)9(21)7-19/h9-13,19,21-22H,6-7H2,1-5H3,(H,18,20)(H,23,24)/t9-,10+,11-,12-,13-,17-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]([C@H]([C@@H]1O[C@](OC)(C[C@@H]([C@H]1NC(=O)C)OC(=O)C(C)(C)C)C(=O)[O-])O)O |
Number of atoms | 56 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 9973 |
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 | 3:04:12 (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