Molecule Type | heteromolecule |
Residue Name (RNME) | PK4S |
Formula | C18H19BrN2O2 |
IUPAC InChI Key | CUCQKUSJTKXSDZ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C18H19BrN2O2/c1-23-17-9-4-13(19)12-16(17)18(22)20-14-5-7-15(8-6-14)21-10-2-3-11-21/h4-9,12H,2-3,10-11H2,1H3,(H,20,22) |
IUPAC Name | 5-bromo-2-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzamide |
Common Name | |
Canonical SMILES (Daylight) | COc1ccc(cc1C(=O)Nc1ccc(cc1)N1CCCC1)Br |
Number of atoms | 42 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1572437 |
ChEMBL ID | 1306260 |
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 | 2:59:17 (hh:mm:ss) |
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