Molecule Type | heteromolecule |
Residue Name (RNME) | UTDE |
Formula | C16H18ClN3O2 |
IUPAC InChI Key | JAWKGWGMMIPANC-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H18ClN3O2/c1-11-4-3-5-12(10-11)20-15(21)13(17)14(16(20)22)19-8-6-18(2)7-9-19/h3-5,10H,6-9H2,1-2H3 |
IUPAC Name | 3-chloro-1-(3-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione |
Common Name | |
Canonical SMILES (Daylight) | CN1CCN(CC1)C1=C(Cl)C(=O)N(C1=O)c1cccc(c1)C |
Number of atoms | 40 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1182145 |
ChEMBL ID | 1271882 |
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 | 3:40:11 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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