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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) | A8FK |
Formula | C28H33N7O2 |
IUPAC InChI Key | MEWHVQJKXOCKLU-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C28H34N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-11,13,16-18,32H,1,12,14-15H2,2-6H3,(H,30,36) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CN(CCN(c1c(cc(N[C]2=[N]=C(CC=[N]=2)c2cn(c3c2cccc3)C)c(OC)c1)NC(=O)C=C)C)C |
Number of atoms | 70 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 313670 |
ChEMBL ID | 3353410 |
Clinial Phase (ChEMBL) | 4 |
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.