Molecule Type | heteromolecule |
Residue Name (RNME) | 2L6X |
Formula | C19H15N6O2 |
IUPAC InChI Key | CBPBOUNROIPDJS-ZDUSSCGKSA-N |
IUPAC InChI | InChI=1S/C19H17N6O2/c1-13(14-5-4-6-15(11-14)25(26)27)22-19-20-10-9-18(23-19)24-12-21-16-7-2-3-8-17(16)24/h2-6,8-13H,7H2,1H3,(H,20,22)/t13-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[C@@H](c1cccc(c1)N(=O)=O)N[C]1=NC=CC(=[N]=1)N1C=[N]=C2C1=CC=CC2 |
Number of atoms | 42 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 1713509 |
ChEMBL ID | 584055 |
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 | 2:28:24 (hh:mm:ss) |
Access to this feature is currently restricted