Molecule Type | heteromolecule |
Residue Name (RNME) | QQZM |
Formula | C19H17N2O |
IUPAC InChI Key | PZCQHQHXHWEUQW-IBGZPJMESA-N |
IUPAC InChI | InChI=1S/C19H18N2O/c1-19(22,12-21-9-8-20-13-21)16-6-7-18-15(11-16)10-14-4-2-3-5-17(14)18/h2-9,11,13,22H,10,12H2,1H3/t19-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[C@@](c1ccc2c(c1)Cc1c2cccc1)(Cn1cncc1)O |
Number of atoms | 39 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 1164123 |
ChEMBL ID | 41619 |
Visibility | Public |
Molecule Tags |
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No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
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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 | 2:38:29 (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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