Molecule Type | heteromolecule |
Residue Name (RNME) | D8ZN |
Formula | C19H17N3O4 |
IUPAC InChI Key | FIXNYJYEPZQCCQ-RGVLZGJSSA-N |
IUPAC InChI | InChI=1S/C19H17N3O4/c1-12-16(17(22-26-12)13-7-4-3-5-8-13)19(24)21-20-11-14-9-6-10-15(25-2)18(14)23/h3-11,23H,1-2H3,(H,21,24)/b20-11+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COc1cccc(c1O)/C=N/NC(=O)c1c(C)onc1c1ccccc1 |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1741551 |
ChEMBL ID | 1976099 |
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 | 2:06:26 (hh:mm:ss) |
Access to this feature is currently restricted