| Molecule Type | heteromolecule |
| Residue Name (RNME) | N1CY |
| Formula | C20H19N3O4 |
| IUPAC InChI Key | JIHMXTNMSCCUFT-JKSUJKDBSA-N |
| IUPAC InChI | InChI=1S/C20H19N3O4/c24-18(23-17-7-3-4-12-21-17)13-8-10-14(11-9-13)22-19(25)15-5-1-2-6-16(15)20(26)27/h1-4,7-12,15-16H,5-6H2,(H,22,25)(H,23,24)(H,26,27)/t15-,16+/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | O=C(c1ccc(cc1)NC(=O)[C@H]1CC=CC[C@H]1C(=O)O)N[C]1=CC=CC=[N]=1 |
| Number of atoms | 46 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1918126 |
| ChEMBL ID | 429413 |
| 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 | 3:36:10 (hh:mm:ss) |
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