Molecule Type | heteromolecule |
Residue Name (RNME) | HWAM |
Formula | C26H23N5O |
IUPAC InChI Key | HLCNQBIOFSAMOX-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C26H25N5O/c27-26-23(5-3-12-30-26)31-16-21-14-19(20-7-6-18-10-13-29-24(18)15-20)8-9-25(21)32-17-22-4-1-2-11-28-22/h1-3,5-15,23,29,31H,4,16-17,27H2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | NC1=[N]=CC=C[C@H]1NCc1c(OCC2=[N]=CC=CC2)ccc(c1)c1ccc2c(c1)[nH]cc2 |
Number of atoms | 55 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 313574 |
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 | 0:09:53 (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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