| Molecule Type | heteromolecule |
| Residue Name (RNME) | B19I |
| Formula | C3H6O |
| IUPAC InChI Key | NBBJYMSMWIIQGU-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3 |
| IUPAC Name | propanal |
| Common Name | Propionaldehyde |
| Canonical SMILES (Daylight) | CCC=O |
| Number of atoms | 10 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 27717 |
| ChemSpider ID | 512 |
| ChEMBL ID | 275626 |
| Clinial Phase (ChEMBL) | 4 |
| Visibility | Public |
| Molecule Tags | aldehyde alkane ATB3.0 validation Boulanger et al. Dodda et al. Gerber Marenich et al. Mobley et al. Shivakumar et al. |
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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 | 3 days, 17:18:11 (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 |
|---|---|---|---|---|---|---|---|
| 923 | C3H6O | propanal | 10 | 0 | ATB | 4.508 | Compare with |
| 27717 | C3H6O | propanal | 10 | 0 | ATB | 0.000 | Compare with |
| 323996 | C3H6O | propanal | 10 | 0 | ATB | 0.013 | Compare with |
| 323998 | C3H6O | propanal | 10 | 0 | ATB | 0.013 | Compare with |
| 902286 | C3H6O | propanal | 10 | 0 | ATB | 4.767 | Compare with |
| 1156678 | C3H6O | propanal | 10 | 0 | ATB | 4.446 | Compare with |
| 23392 | C3H6O | propanal | 10 | 0 | ATB | 4.308 | Compare with |
| 323995 | C3H6O | propanal | 10 | 0 | ATB | 0.013 | Compare with |
| 323997 | C3H6O | propanal | 10 | 0 | ATB | 0.013 | Compare with |
| 323999 | C3H6O | propanal | 10 | 0 | ATB | 0.013 | Compare with |
| 902401 | C3H6O | propanal | 10 | 0 | ATB | 4.463 | 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) |
|---|
***All QM calculations performed using b3lyp/6-31g(d) DFT method. Solvent calculations performed using implicit PCM model.
| Molid > | Formula | Iupac | Atoms | Charge | Curation |
|---|---|---|---|---|---|
| 923 | C3H6O | propanal | 10 | 0 | ATB |
| 23392 | C3H6O | propanal | 10 | 0 | ATB |
| 323995 | C3H6O | propanal | 10 | 0 | ATB |
| 323996 | C3H6O | propanal | 10 | 0 | ATB |
| 323997 | C3H6O | propanal | 10 | 0 | ATB |
| 323998 | C3H6O | propanal | 10 | 0 | ATB |
| 323999 | C3H6O | propanal | 10 | 0 | ATB |
| 578577 | C3H5O | propanal | 9 | -1 | ATB |
| 902286 | C3H6O | propanal | 10 | 0 | ATB |
| 902401 | C3H6O | propanal | 10 | 0 | ATB |
| 1156678 | C3H6O | propanal | 10 | 0 | ATB |
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.
| Solvent > | Experimental Value (kJ.mol-1) | Experimental Uncertainty (kJ.mol-1) | Doi |
|---|---|---|---|
| water | -14.35 | 2.51 | doi:10.1021/ct050097l |
| water | -14.40 | None | doi:10.1007/bf00646936 |
| octanol | -17.28 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
| hexadecane | -10.38 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
| diethylether | -16.11 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
Access to this feature is currently restricted
| Status | Completed |
| TI Solvent | SPC water |
| Result | -9.0 +/- 0.4 kJ.mol-1 |
| Experimental Solvent | water |
| Experimental Value | -14.4 +/- NA kJ.mol-1 |
| ATB Version | 3.0 |
| Completion Date | 2018-10-12 |
Access to this feature is currently restricted
| Status | Completed |
| TI Solvent | ATB3.0 hexane |
| Result | -10.6 +/- 1.2 kJ.mol-1 |
| Experimental Solvent | None |
| Experimental Value | NA +/- NA kJ.mol-1 |
| ATB Version | 3.0 |
| Completion Date | 2018-10-12 |
Access to this feature is currently restricted
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This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
