| Molecule Type | heteromolecule |
| Residue Name (RNME) | _I0X |
| Formula | C2H5NO |
| IUPAC InChI Key | DLFVBJFMPXGRIB-ZZOWFUDINA-N |
| IUPAC InChI | InChI=1/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)/f/h3H2 |
| IUPAC Name | ACETAMIDE |
| Common Name | Acetamide |
| Canonical SMILES (Daylight) | NC(=O)C |
| Number of atoms | 9 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 33 |
| ChemSpider ID | 173 |
| ChEMBL ID | 16081 |
| Visibility | Public |
| Molecule Tags | amide 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) | 1000 | 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 | 10 days, 14:24:37 (hh:mm:ss) |
Compare All Topologies (3)RMSD Matrix (3)
| Molid | Formula | Iupac | Atoms | Charge | Curation | Details | Δ Qm Optimized Energy (kJ.mol-1) | Compare |
|---|---|---|---|---|---|---|---|---|
| 32826 | C2H5NO | ACETAMIDE | 9 | 0 | ATB | -0.000 | Compare with | |
| 102066 | C2H5NO | ACETAMIDE | 9 | 0 | ATB | ΔGHyd | -0.009 | Compare with |
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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.
| Solvent > | Experimental Value (kJ.mol-1) | Experimental Uncertainty (kJ.mol-1) | Doi |
|---|---|---|---|
| water | -40.63 | 2.51 | doi:10.1021/ct050097l |
| water | -40.63 | None | doi:10.1007/bf00646936 |
| hexadecane | -13.93 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
| diethylether | -25.77 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
| decane | -11.92 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
| cyclohexane | -12.60 | None | doi:10.1002/jcc.10052 |
| chloroform | -29.50 | 0.84 | http://comp.chem.umn.edu/mnsol/ |
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