Molecule Type | heteromolecule |
Residue Name (RNME) | DS8U |
Formula | C19H14Cl2N4O4 |
IUPAC InChI Key | AMYBEIWLALUSRY-NKBGCYGGSA-N |
IUPAC InChI | InChI=1S/C19H14Cl2N4O4/c20-9-6-12-15(13(21)7-9)23-18(28)19(12,29)11-5-8-3-1-2-4-10(8)14(11)24-25-17(27)16(22)26/h1-4,6-7,11,29H,5H2,(H2,22,26)(H,23,28)(H,25,27)/b24-14-/t11-,19+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Clc1cc(Cl)c2c(c1)[C@@](O)(C(=O)N2)[C@H]1Cc2c(/C/1=N/NC(=O)C(=O)N)cccc2 |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1741544 |
ChEMBL ID | 1975626 |
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 | 6:14:00 (hh:mm:ss) |
Access to this feature is currently restricted