| Molecule Type | heteromolecule |
| Residue Name (RNME) | 5PWR |
| Formula | C18H16FN5O3 |
| IUPAC InChI Key | FMZSKZKRKYRHLS-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C18H16FN5O3/c1-2-27-18(26)13-5-9-15(10-6-13)20-16(25)11-24-22-17(21-23-24)12-3-7-14(19)8-4-12/h3-10H,2,11H2,1H3,(H,20,25) |
| IUPAC Name | ethyl 4-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]benzoate |
| Common Name | |
| Canonical SMILES (Daylight) | CCOC(=O)c1ccc(cc1)NC(=O)CN1N=[N]=[C](=N1)c1ccc(cc1)F |
| Number of atoms | 43 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1727267 |
| ChEMBL ID | 1495036 |
| 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 | 5:22:21 (hh:mm:ss) |
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