| Molecule Type | heteromolecule |
| Residue Name (RNME) | 6QW8 |
| Formula | C14H11ClN2O4S |
| IUPAC InChI Key | JIVPVXMEBJLZRO-CQSZACIVSA-N |
| IUPAC InChI | InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)/t14-/m1/s1 |
| IUPAC Name | 2-chloro-5-[(1R)-1-hydroxy-3-oxo-2H-isoindol-1-yl]benzenesulfonamide |
| Common Name | 2-Chloro-5-[(1R)-1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl]benzenesulfonamide |
| Canonical SMILES (Daylight) | O=C1N[C@@](c2c1cccc2)(O)c1ccc(c(c1)S(=O)(=O)N)Cl |
| Number of atoms | 33 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 236789 |
| ChemSpider ID | 581051 |
| ChEMBL ID | 255014 |
| 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 | 34 days, 22:59:59 (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 > |
|---|---|---|---|---|---|---|---|
| 236789 | C14H11ClN2O4S | 2-chloro-5-[(1R)-1-h ... | 33 | 0 | ATB | 0.000 | Compare with |
| 366353 | C14H11ClN2O4S | 2-chloro-5-[(1R)-1-h ... | 33 | 0 | ATB | 10.206 | Compare with |
| 574355 | C14H11ClN2O4S | 2-chloro-5-[(1R)-1-h ... | 33 | 0 | ATB | 6.264 | Compare with |
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 50 kJ.mol-1 of the minimum energy.
Red: the current molecule is above 50 kJ.mol-1 of the minimum energy.
| Molid | Formula | Iupac | Atoms | Charge | Δ Qm Energy (PCM) (kJ.mol-1) | Qm Energy (Vacuum) (kJ.mol-1) | Qm Energy (PCM) (kJ.mol-1) | Energy Difference (Pcm - Vacuum) (kJ.mol-1) > |
|---|
The current molecule is the lowest energy tautomer/stereoisomer.
| Molid | Formula | Iupac | Atoms | Charge | Δ Qm Energy (PCM) (kJ.mol-1) | Qm Energy (Vacuum) (kJ.mol-1) | Qm Energy (PCM) (kJ.mol-1) | Energy Difference (Pcm - Vacuum) (kJ.mol-1) > |
|---|
| Molid | Formula | Iupac | Atoms | Charge | Δ Qm Energy (PCM) (kJ.mol-1) | Qm Energy (Vacuum) (kJ.mol-1) | Qm Energy (PCM) (kJ.mol-1) | Energy Difference (Pcm - Vacuum) (kJ.mol-1) > |
|---|
***All QM calculations performed using b3lyp/6-31g(d) DFT method. Solvent calculations performed using implicit PCM model.
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
