| Molecule Type | heteromolecule |
| Residue Name (RNME) | YYDG |
| Formula | C15H13Cl2NOS |
| IUPAC InChI Key | ULKYDTRSNLUUPP-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C15H13Cl2NOS/c16-10-3-4-11(12(17)9-10)13-5-6-14(19-13)15(20)18-7-1-2-8-18/h3-6,9H,1-2,7-8H2 |
| IUPAC Name | [5-(2,4-dichlorophenyl)furan-2-yl]-pyrrolidin-1-ylmethanethione |
| Common Name | [5-(2,4-Dichlorophenyl)-2-furyl](1-pyrrolidinyl)methanethione |
| Canonical SMILES (Daylight) | Clc1ccc(c(c1)Cl)c1ccc(o1)C(=S)N1CCCC1 |
| Number of atoms | 33 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 247739 |
| ChemSpider ID | 815459 |
| ChEMBL ID | 1562443 |
| 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 | 34 days, 22:59:59 (hh:mm:ss) |
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