Molecule Type | heteromolecule |
Residue Name (RNME) | OZJW |
Formula | C25H30ClN5O |
IUPAC InChI Key | CUGMAEWYORFRGL-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C25H31ClN5O/c1-25(2,27)20-7-5-19(6-8-20)23-22(26)17-28-24(30-23)29-21-9-3-18(4-10-21)11-12-31-13-15-32-16-14-31/h3-10,17,22,29H,11-16,27H2,1-2H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC(N)(C)c1ccc(cc1)C1=[N]=[C](=[N]=C[C@@H]1Cl)Nc1ccc(cc1)CCN1CCOCC1 |
Number of atoms | 62 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 313697 |
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 | 1:59:18 (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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