| Molecule Type | heteromolecule |
| Residue Name (RNME) | 694M |
| Formula | C21H18N4 |
| IUPAC InChI Key | JBCKYCCVIYRKEI-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C21H18N4/c1-2-13-22-20-19-18(16-9-5-3-6-10-16)14-25(21(19)24-15-23-20)17-11-7-4-8-12-17/h2-12,14-15,22H,1,13H2 |
| IUPAC Name | 5,7-di(phenyl)-N-prop-2-enylpyrrolo[3,2-e]pyrimidin-4-amine |
| Common Name | |
| Canonical SMILES (Daylight) | C=CCNC1=[N]=[CH]=[N]=[C]2=C1C(=CN2c1ccccc1)c1ccccc1 |
| Number of atoms | 43 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1713785 |
| ChEMBL ID | 601165 |
| 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 | 4:16:06 (hh:mm:ss) |
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