| Molecule Type | heteromolecule |
| Residue Name (RNME) | TV0W |
| Formula | C17H21N5 |
| IUPAC InChI Key | OVIQATZHSIABFC-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C17H21N5/c1-4-9-22(10-5-1)11-8-18-17-16-15(19-12-20-17)13-6-2-3-7-14(13)21-16/h2-3,6-7,12,18,21H,1,4-5,8-11H2 |
| IUPAC Name | N-(2-piperidin-1-ylethyl)-5H-pyrimido[5,6-b]indol-4-amine |
| Common Name | |
| Canonical SMILES (Daylight) | C1CCN(CC1)CCNC1=[N]=[CH]=[N]=[C]2=C1Nc1c2cccc1 |
| Number of atoms | 43 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1713850 |
| ChEMBL ID | 582281 |
| 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 | 2:02:05 (hh:mm:ss) |
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