Molecule Type | heteromolecule |
Residue Name (RNME) | W5TJ |
Formula | C22H25N3O4 |
IUPAC InChI Key | BHYBGWDKUTWZGI-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C22H27N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-14,22-25H,8-11,15H2,2-3H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COCCOc1cc2c(cc1OCCOC)NCN[C@@H]2Nc1cccc(c1)C#C |
Number of atoms | 54 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 361956 |
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 | 0:10:09 (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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