| Molecule Type | heteromolecule |
| Residue Name (RNME) | K3ZT |
| Formula | C21H26N2O6 |
| IUPAC InChI Key | MJHJQTZIYJCITB-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C21H26N2O6/c24-21(22-17-4-2-1-3-5-17)23-18-6-7-19-20(16-18)29-15-13-27-11-9-25-8-10-26-12-14-28-19/h1-7,16H,8-15H2,(H2,22,23,24) |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | O=C(Nc1ccccc1)Nc1ccc2c(c1)OCCOCCOCCOCCO2 |
| Number of atoms | 55 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 351344 |
| 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 | 0:06:17 (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
For queries regarding the ATB, please contact: 
This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
