Molecule Type | heteromolecule |
Residue Name (RNME) | 3W1E |
Formula | C18H19N3O3 |
IUPAC InChI Key | HGDNBAYVPNUQSR-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C18H19N3O3/c1-2-24-14-9-7-13(8-10-14)19-11-18(23)21-12-17(22)20-15-5-3-4-6-16(15)21/h3-10,19H,2,11-12H2,1H3,(H,20,22) |
IUPAC Name | 4-[2-[(4-ethoxyphenyl)amino]acetyl]-1,3-dihydroquinoxalin-2-one |
Common Name | |
Canonical SMILES (Daylight) | CCOc1ccc(cc1)NCC(=O)N1CC(=O)Nc2c1cccc2 |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1741560 |
ChEMBL ID | 1976289 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
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 | 3:49:43 (hh:mm:ss) |
Access to this feature is currently restricted