Molecule Type | heteromolecule |
Residue Name (RNME) | 47D5 |
Formula | C17H18N3O3 |
IUPAC InChI Key | IRVSSKHHZAMFMI-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C17H19N3O3/c1-13-4-2-3-5-15(13)23-12-16(21)19-10-11-20-17(22)14-6-8-18-9-7-14/h2-9H,10-12H2,1H3,(H,19,21)(H,20,22) |
IUPAC Name | N-[2-[[2-(2-methylphenoxy)acetyl]amino]ethyl]pyridine-4-carboxamide |
Common Name | |
Canonical SMILES (Daylight) | O=C(COc1ccccc1C)NCCNC(=O)c1ccncc1 |
Number of atoms | 41 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 1572410 |
ChEMBL ID | 1305714 |
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 | 4:04:00 (hh:mm:ss) |
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