Molecule Type | heteromolecule |
Residue Name (RNME) | _J0O |
Formula | C27H30N6O |
IUPAC InChI Key | HHAOBCDNSFNNCL-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C27H32N6O/c1-3-34-21-8-4-18(5-9-21)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-7-20(17-25(23)31-27)33-14-12-32(2)13-15-33/h4-11,16-17,26-31H,3,12-15H2,1-2H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCOc1ccc(cc1)[C@H]1Nc2c(N1)cc(cc2)[C@@H]1Nc2c(N1)ccc(c2)N1CCN(CC1)C |
Number of atoms | 64 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1320 |
Visibility | Public |
Molecule Tags |
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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 | Completed |
Total Processing Time | 0:02:12 (hh:mm:ss) |
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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.
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