| Molecule Type | heteromolecule |
| Residue Name (RNME) | V624 |
| Formula | C23H28ClN3O5S |
| IUPAC InChI Key | ZNNLBTZKUZBEKO-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29) |
| IUPAC Name | 5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide |
| Common Name | Glibenclamide |
| Canonical SMILES (Daylight) | COc1c(cc(Cl)cc1)C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1 |
| Number of atoms | 61 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1249948 |
| ChemSpider ID | 3368 |
| ChEMBL ID | 472 |
| Clinial Phase (ChEMBL) | 4 |
| Visibility | Public |
| Molecule Tags |
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| 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 |
|---|---|---|---|---|---|---|---|
| 1249948 | C23H28ClN3O5S | 5-chloro-N-[2-[4-(cy ... | 61 | 0 | ATB | N/A | Compare with |
| 353193 | C23H28ClN3O5S | 5-chloro-N-[2-[4-(cy ... | 61 | 0 | ATB | 0.000 | Compare with |
| 478666 | C23H28ClN3O5S | 5-chloro-N-[2-[4-(cy ... | 61 | 0 | ATB | 3.450 | Compare with |
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