Molecule Type | heteromolecule |
Residue Name (RNME) | DW99 |
Formula | C26H23Cl2N5O3 |
IUPAC InChI Key | DEVHLHWRUUVFRE-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C26H24Cl2N5O3/c1-26(2,36)15-30-25(35)22-14-23(33(32-22)16-8-4-3-5-9-16)31-24(34)18-12-17(19(27)13-20(18)28)21-10-6-7-11-29-21/h3-6,8-14,36H,7,15H2,1-2H3,(H,30,35)(H,31,34) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(c1cc(C2=[N]=CCC=C2)c(cc1Cl)Cl)Nc1cc(nn1c1ccccc1)C(=O)NCC(O)(C)C |
Number of atoms | 59 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 367055 |
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 | 0:08:17 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted