Molecule Type | heteromolecule |
Residue Name (RNME) | 6Y35 |
Formula | C16H16Cl3N3O2 |
IUPAC InChI Key | RKOOMTFLQHEJFF-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H16Cl3N3O2/c1-2-20-5-7-21(8-6-20)14-13(19)15(23)22(16(14)24)10-3-4-11(17)12(18)9-10/h3-4,9H,2,5-8H2,1H3 |
IUPAC Name | 3-chloro-1-(3,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione |
Common Name | |
Canonical SMILES (Daylight) | CCN1CCN(CC1)C1=C(Cl)C(=O)N(C1=O)c1ccc(c(c1)Cl)Cl |
Number of atoms | 40 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1182155 |
ChEMBL ID | 1271994 |
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 | 5:52:13 (hh:mm:ss) |
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