Molecule Type | heteromolecule |
Residue Name (RNME) | J0TC |
Formula | C15H15ClN2OS |
IUPAC InChI Key | RMQNGZJYEBBZMY-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H15ClN2OS/c16-12-3-1-4-13(11-12)17-6-8-18(9-7-17)15(19)14-5-2-10-20-14/h1-5,10-11H,6-9H2 |
IUPAC Name | [4-(3-chlorophenyl)piperazin-1-yl]-thiophen-2-ylmethanone |
Common Name | [4-(3-Chlorophenyl)-1-piperazinyl](2-thienyl)methanone |
Canonical SMILES (Daylight) | Clc1cccc(c1)N1CCN(CC1)C(=O)c1sccc1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 323259 |
ChemSpider ID | 660935 |
ChEMBL ID | 1405117 |
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 | 10:14:29 (hh:mm:ss) |
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