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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 | Template |
Total Processing Time | 34 days, 22:59:59 (hh:mm:ss) |
Error recorded | B3LYP/6-31G* level geometry optimisation step failed. This is most likely due to a problem with the molecule's geometry or net charge. Details: *** FAILURE TO LOCATE STATIONARY POINT, TOO MANY STEPS TAKEN |
Molecule Type | heteromolecule |
Residue Name (RNME) | 41LR |
Formula | C28H22F3N7O |
IUPAC InChI Key | HUIASSSPWIANES-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C28H25F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-6,8-14,16,20,37H,7,15H2,1-2H3,(H,35,39) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC1=[N]=CN(C1)c1cc(NC(=O)c2ccc(c(c2)N[C]2=[N]=CCC(=[N]=2)[C@H]2C=CC=[N]=C2)C)cc(c1)C(F)(F)F |
Number of atoms | 61 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 366361 |
ChEMBL ID | 255863 |
Clinial Phase (ChEMBL) | 4 |
PDB hetId | NIL |
Visibility | Public |
Molecule Tags |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.