| Molecule Type | heteromolecule |
| Residue Name (RNME) | NOAU |
| Formula | C18H20N2OS |
| IUPAC InChI Key | NPHZBOVRBVRYSY-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C18H20N2OS/c21-18(17-12-15-2-1-3-16(15)22-17)20-10-6-14(7-11-20)13-4-8-19-9-5-13/h4-5,8-9,12,14H,1-3,6-7,10-11H2 |
| IUPAC Name | 5,6-dihydro-4H-cyclopenta[d]thiophen-2-yl-(4-pyridin-4-ylpiperidin-1-yl)methanone |
| Common Name | |
| Canonical SMILES (Daylight) | O=C(c1sc2c(c1)CCC2)N1CCC(CC1)C1=CC=[N]=[CH]=C1 |
| Number of atoms | 42 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1633434 |
| ChEMBL ID | 3448526 |
| 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 | 3:08:19 (hh:mm:ss) |
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