| Molecule Type | heteromolecule |
| Residue Name (RNME) | OP90 |
| Formula | C4H10 |
| IUPAC InChI Key | IJDNQMDRQITEOD-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3 |
| IUPAC Name | BUTANE |
| Common Name | n-Butane |
| Canonical SMILES (Daylight) | CCCC |
| Number of atoms | 14 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 19838 |
| ChemSpider ID | 7555 |
| ChEMBL ID | 134702 |
| PDB hetId | NBU |
| Visibility | Public |
| Molecule Tags | alkane ATB3.0 validation Boulanger et al. Dodda et al. Gerber Marenich et al. Mobley et al. Shivakumar et al. |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
| 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 | 6:53:05 (hh:mm:ss) |
Access to this feature is currently restricted
For queries regarding the ATB, please contact: 
This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
