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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 | Template |
| Total Processing Time | NA (hh:mm:ss) |
| Molecule Type | heteromolecule |
| Residue Name (RNME) | PHCN |
| Formula | C816 |
| IUPAC InChI Key | BHGSBRKCYXSLCW-UHFFFAOYSA-N |
| IUPAC InChI | None |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | c1cc2c3ccc4c5c3c3c6c2c2c1c1ccc7c8c1c1c2c2c6c6c9c3c3c5c5c%10c4ccc4c%10c%10c%11c5c5c3c3c9c9c%12c6c6c2c2c1c1c8c8c%13c7ccc7c%13c%13c%14c8c8c1c1c2c2c6c6c%12c%12c%15c9c9c3c3c5c5c%11c%11c%16c%10c%10c4ccc4c%10c%10c%16c%16c%17c%11c%11c5c5c3c3c9c9c%15c%15c%18c%12c%12c6c6c2c2c1c1c8c8c%14c%14c%19c%13c%13c7ccc7c%13c%13c%19c%19c%20c%14c%14c8c8c1c1c2c2c6c6c%12c%12c%18c%18c%21c%15c%15c9c9c3c3c5c5c%11c%11c%17c%17c%22c%16c%16c%10c%10c4ccc4c%10c%10c%16c%16c%22c%22c%23c%17c%17c%11c%11c5c5c3c3c9c9c%15c%15c%21c%21c%24c%18c%18c%12c%12c6c6c2c2c1c1c8c8c%14c%14c%20c%20c%25c%19c%19c%13c%13c7ccc7c%13c%13c%19c%19c%25c%25c%26c%20c%20c%14c%14c8c8c1c1c2c2c6c6c%12c%12c%18c%18c%24c%24c%27c%21c%21c%15c%15c9c9c3c3c5c5c%11c%11c%17c%17c%23c%23c%28c%22c%22c%16c%16c%10c%10c4ccc4c%10c%10c%16c%16c%22c%22c%28c%28c%29c%23c%23c%17c%17c%11c%11c5c5c3c3c9c9c%15c%15c%21c%21c%27c%27c%30c%24c%24c%18c%18c%12c%12c6c6c2c2c1c1c8c8c%14c%14c%20c%20c%26c%26c%31c%25c%25c%19c%19c%13c%13c7ccc7c%13c%13c%19c%19c%25c%25c%31c%31c%32c%26c%26c%20c%20c%14c%14c8c8c1c1c2c2c6c6c%12c%12c%18c%18c%24c%24c%30c%30c%33c%27c%27c%21c%21c%15c%15c9c9c3c3c5c5c%11c%11c%17c%17c%23c%23c%29c%29c%34c%28c%28c%22c%22c%16c%16c%10c%10c4ccc7c%10c%13c%16c%19c%22c%25c%28c%31c%34c4c%32c7c%26c%10c%20c%13c%14c%14c8c8c1c1c2c2c6c6c%12c%12c%18c%16c%24c%18c%30c%19c%20c%33c%22c%27c%24c%21c%21c%15c%15c9c9c3c3c5c5c%11c%11c%17c%17c%23c%23c%29c4c4c7c7c%10c%10c%13c%13c%14c%14c8c8c1c1c2c2c6c6c%12c%12c%16c%16c%18c%18c%19c%19c%25c%20c%20c%22c%22c%24c%24c%21c%21c%15c%15c9c9c3c3c5c5c%11c%11c%17c%17c%23c4c4c7c7c%10c%10c%13c%13c%14c%14c8c8c1c1c2c2c6c6c%12c%12c%16c%16c%18c%18c%19c%19c%23c%25c%25c%20c%20c%22c%22c%24c%24c%21c%21c%15c%15c9c9c3c3c5c5c%11c%11c%17c4c4c7c7c%10c%10c%13c%13c%14c%14c8c8c1c1c2c2c6c6c%12c%12c%16c%16c%18c%17c%19c%18c%19c%23c%23c%25c%25c%20c%20c%22c%22c%24c%24c%21c%21c%15c%15c9c9c3c3c5c5c%11c4c4c7c7c%10c%10c%13c%11c%14c%13c8c8c1c1c2c2c6c6c%12c%12c%16c%14c%17c%16c%18c%17c%18c%19c%19c%23c%23c%25c%25c%20c%20c%22c%22c%24c%24c%21c%21c%15c%15c9c9c3c3c5c4c4c7c5c%10c7c%11c%10c%13c%11c8c8c1c1c2c2c6c6c%12c%12c%14c%13c%16c%14c%17ccc%18c%16c%19c%17c%23c%18c%25c%19c%20c%20c%22c%22c%24c%23c%21c%21c%15c%15c9c9c3c4c3c5c4c7c5c%10c7c%11c%10c8c8c1c1c2c2c6c6c%12c(c%13cc%14)ccc6c6c2c2c1c1c8c8c%10c%10c7c7c5c5c4c4c3c9c3c%15c9c%21c%11c%23c%12c%22c%13c%20c%14c%19c%15c%18c(c%17cc%16)ccc%15c%15c%14c%14c%13c%13c%12c%12c%11c%11c9c9c3c4c3c5c4c7c5c%10c7c8c8c1c(c2cc6)ccc8c1c7c2c5c5c4c4c3c9c3c%11c6c%12c7c%13c(c%14cc%15)ccc7c7c6c6c3c4c3c5c(c2cc1)ccc3c6cc7 |
| Number of atoms | 816 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1937157 |
| Visibility | Public |
| Molecule Tags |
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This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
