| Molecule Type | heteromolecule |
| Residue Name (RNME) | AMI8 |
| Formula | C5H5N5O |
| IUPAC InChI Key | ZIFDGLIUZLODJM-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1,8H,6H2,(H,10,11) |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | O=C1NC(=[N]=C2C1=[N]=CN2)N |
| Number of atoms | 16 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1249872 |
| 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 | 2:06:50 (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 |
|---|---|---|---|---|---|---|---|
| 1249872 | C5H5N5O | - | 16 | 0 | ATB | 0.000 | Compare with |
| 716881 | C5H5N5O | - | 16 | 0 | ATB | 0.147 | Compare with |
| 1022199 | C5H5N5O | - | 16 | 0 | ATB | 0.172 | Compare with |
| 1022198 | C5H5N5O | - | 16 | 0 | ATB | 0.172 | 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.
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This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
