| Molecule Type | heteromolecule |
| Residue Name (RNME) | 4QKP |
| Formula | C20H21FN4O5S |
| IUPAC InChI Key | OOGOMYCXHKNHMG-IIDMSEBBSA-N |
| IUPAC InChI | InChI=1S/C20H21FN4O5S/c1-8-11(13(24-30-8)12-9(21)6-5-7-10(12)22-4)16(26)23-14-17(27)25-15(19(28)29)20(2,3)31-18(14)25/h5-7,14-15,18,22H,1-4H3,(H,23,26)(H,28,29)/t14-,15-,18-/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CNc1cccc(c1c1noc(c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@H]2C(=O)O)(C)C)C)F |
| Number of atoms | 52 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1249797 |
| 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 | 0:04:06 (hh:mm:ss) |
The highlighted row is the currently viewed molecule with the following conditions:
Green: the current molecule has the lowest QM energy in the set.
Yellow: the current molecule is within 2 kJ.mol-1 of the minimum energy.
Red: the current molecule is above 2 kJ.mol-1 of the minimum energy.
| Molid | Formula | Iupac | Atoms | Charge | Curation | Δ Qm Optimized Energy (kJ.mol-1) > | Compare |
|---|---|---|---|---|---|---|---|
| 1237220 | C20H21FN4O5S | - | 52 | 0 | ATB | N/A | Compare with |
| 1249797 | C20H21FN4O5S | - | 52 | 0 | ATB | N/A | Compare with |
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.
