| Molecule Type | heteromolecule |
| Residue Name (RNME) | _I1M |
| Formula | C27H38N2O4 |
| IUPAC InChI Key | SGTNSNPWRIOYBX-HHHXNRCGSA-N |
| IUPAC InChI | InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m1/s1 |
| IUPAC Name | (2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile |
| Common Name | Dexverapamil |
| Canonical SMILES (Daylight) | COc1ccc(cc1OC)CCN(CCC[C@](c1ccc(c(c1)OC)OC)(C(C)C)C#N)C |
| Number of atoms | 71 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 58 |
| ChemSpider ID | 59223 |
| ChEMBL ID | 197 |
| 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) | 1000 | 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 days, 23:44:32 (hh:mm:ss) |
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