| Molecule Type | heteromolecule |
| Residue Name (RNME) | QQ1R |
| Formula | C15H14N4O |
| IUPAC InChI Key | WUCXJMJAZBWLSI-JHJMLUEUSA-N |
| IUPAC InChI | InChI=1S/C15H16N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10-12H,4-5H2,1H3,(H,18,20)/t11-,12?/m1/s1 |
| IUPAC Name | |
| Common Name | nevirapine |
| Canonical SMILES (Daylight) | O=C1N[C@@H]2C(=CC=[N]=C2N(C2=[N]=CC=C[C@H]12)C1CC1)C |
| Number of atoms | 34 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 301660 |
| ChemSpider ID | 4308 |
| ChEMBL ID | 57 |
| Clinical Phase (ChEMBL) | 4 |
| PDB hetId | NVP |
| 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 | 1 day, 14:23:00 (hh:mm:ss) |
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