| Molecule Type | heteromolecule |
| Residue Name (RNME) | O2L9 |
| Formula | C15H10ClN3O3 |
| IUPAC InChI Key | DGBIGWXXNGSACT-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20) |
| IUPAC Name | 5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one |
| Common Name | Clonazepam |
| Canonical SMILES (Daylight) | O=C1CN=C(c2c(N1)ccc(c2)N(=O)=O)c1ccccc1Cl |
| Number of atoms | 32 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 28581 |
| ChemSpider ID | 2700 |
| ChEMBL ID | 452 |
| Clinical Phase (ChEMBL) | 4 |
| 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 | 4 days, 23:53:08 (hh:mm:ss) |
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