Molecule Type | heteromolecule |
Residue Name (RNME) | DEXO |
Formula | C18H19ClIN3O |
IUPAC InChI Key | HVXDZEWZTVPLBC-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C18H19ClIN3O/c1-22-7-9-23(10-8-22)17-6-5-15(12-16(17)19)21-18(24)13-3-2-4-14(20)11-13/h2-6,11-12H,7-10H2,1H3,(H,21,24) |
IUPAC Name | N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-3-iodobenzamide |
Common Name | |
Canonical SMILES (Daylight) | CN1CCN(CC1)c1ccc(cc1Cl)NC(=O)c1cccc(c1)I |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1713879 |
ChEMBL ID | 590639 |
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 | 1:25:21 (hh:mm:ss) |
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