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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) | 1J72 |
| Formula | C684H36 |
| IUPAC InChI Key | NGAFEWNBKYJWPX-UHFFFAOYSA-N |
| IUPAC InChI | None |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | [CH2-][C-]1C2=c3c4c5=C1[C@H](C)C1=c6c5c5c7c4c4c8c3c3=C([C-]2=[CH2-])[C@@H](C)C2=c9c3c3c8c8c%10c4c4c7c7c%11c5c5c6c6=C([C-]1=[CH2-])[C-]([CH2-])c1c%12c6c6c5c5c%11c%11c%13c7c7c4c4c%10c%10c%14c8c8c3c3c9c9c([C-]2[CH2-])[c-](=[CH2-])c2c%15c9c9c3c3c8c8c%14c%14c%16c%10c%10c4c4c7c7c%13c%13c%17c%11c%11c5c5c6c6c%12c%12c(c1=C)[c-](=[CH2-])c1[c-](=[CH2-])c([c-]2=[CH2-])c2c%15c%15c9c9c3c3c8c8c%14c%14c%18c%16c%16c%10c%10c4c4c7c7c%13c%13c%19c%17c%17c%11c%11c5c5c6c6c%12c1c2c1c%15c2c9c9c3c3c8c8c%14c%12c%14c%18c%15c%16c%16c%10c%10c4c4c7c7c%13c%13c%18c%19c%19c%17c%17c%11c%11c5c(c61)c2c1c9c2c3c3c8c5c%12c6c8c%14c9c%15c%12c%16c%14c%10c%10c4c4c7c7c%13c%13c%15c%18c%16c%19c%18c%17c(c%111)c2c1c3c2c5c3c6c5c6c8c8c9c9c%12c%11c%14c%12c%10c%10c4c4c7c7c%13c%13c%14c%15c%15c%16c(c%181)c2c1c3c2c5c3c5c6c6c8c8c9c9c%11c%11c%12c%12c%10c%10c4c4c7c7c%13c%13c%16c%14c(c%151)c2c1c3c2c3c5c5c6c6c8c8c9c9c%11c%11c%12c%12c%10c%10c4c4c7c7c%13c%13c(c%161)c2c1c2c3c3c5c5c6c6c8c8c9c9c%11c%11c%12c%12c%10c%10c4c4c7c7c%13c1c1c%13c7c7c4c4c%10c%10c%12c%12c%11c%11c9c9c8c8c6c6c5c5c3c3c2c1c1c2c3c3c5c5c6c6c8c8c9c9c%11c%11c%12c%12c%10c%10c4c4c7c7c%13c1c1c%13c7c7c4c4c%10c%10c%12c%12c%11c%11c9c9c8c8c6c6c5c5c3c3c2c1c1c2c3c3c5c5c6c6c8c8c9c9c%11c%11c%12c%12c%10c%10c4c4c7c7c%13c1c1c%13c7c7c4c4c%10c%10c%12c%12c%11c%11c9c9c8c8c6c6c5c5c3c3c2c1c1c2c3c3c5c5c6c6c8c8c9c9c%11c%11c%12c%12c%10c%10c4c4c7c7c%13c1c1c%13c7c7c4c4c%10c%10c%12c%12c%11c%11c9c9c8c8c6c6c5c5c3c3c2c1c1c2c3c3c5c5c6c6c8c8c9c9c%11c%11c%12c%12c%10c%10c4c4c7c7c%13c1c1c%13c7c7c4c4c%10c%10c%12c%12c%11c%11c9c9c8c8c6c6c5c5c3c3c2c1c1c2c3c3c5c5c6c6c8c8c9c9c%11c%11c%12c%12c%10c%10c4c4c7c7c%13c1c1c%13c7c7c4c4c%10c%10c%12c%12c%11c%11c9c9c8c8c6c6c5c5c3c3c2c1c1c2c3c3c5c5c6c6c8c8c9c9c%11c%11c%12c%12c%10c%10c4c4c7c7c%13c1c1c%13c7c7c4c4c%10c%10c%12c%12c%11c%11c9c9c8c8c6c6c5c5c3c3c2c1c1c2=C%14[CH-]C%15=c(c5c5=C([CH-]C%16=c(c8c8=C([CH-]C%17=c(c%11c%11=C([CH-]%17)[CH-]C%17=c(c%12%11)c%10c%10=C([CH-]%17)[CH-]C%11=c(c4%10)c7c4=C([CH-]%11)[CH-]C(=c1c%134)[CH-]%14)c98)[CH-]%16)c65)[CH-]%15)c32 |
| Number of atoms | 720 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1713874 |
| Visibility | Public |
| Molecule Tags |
Generating ...
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No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
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This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
