| Molecule Type | heteromolecule |
| Residue Name (RNME) | 1Y5R |
| Formula | C21H23BrFNO2 |
| IUPAC InChI Key | RKLNONIVDFXQRX-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C21H23BrFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 |
| IUPAC Name | 4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one |
| Common Name | Bromperidol |
| Canonical SMILES (Daylight) | c1c(Br)ccc(c1)C1(O)CCN(CC1)CCCC(=O)c1ccc(cc1)F |
| Number of atoms | 49 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 330942 |
| ChemSpider ID | 2354 |
| ChEMBL ID | 28218 |
| 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 | 19:23:30 (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 |
|---|---|---|---|---|---|---|---|
| 330942 | C21H23BrFNO2 | 4-[4-(4-bromophenyl) ... | 49 | 0 | ATB | 0.000 | Compare with |
| 479685 | C21H23BrFNO2 | 4-[4-(4-bromophenyl) ... | 49 | 0 | ATB | 9.365 | 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.
