Molecule Type | heteromolecule |
Residue Name (RNME) | N1RD |
Formula | C23H15N3O |
IUPAC InChI Key | LGNXJFRSLWKZBO-VOTSOKGWSA-N |
IUPAC InChI | InChI=1S/C23H17N3O/c1-16-10-20(21(14-24)15-25)13-22(27-16)7-6-17-11-18-4-2-8-26-9-3-5-19(12-17)23(18)26/h2-11,13,23H,12H2,1H3/b7-6+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | N#CC(=C1C=C(/C=C/C2=CC3=CC=CN4[C@@H]3C(=CC=C4)C2)OC(=C1)C)C#N |
Number of atoms | 42 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 714642 |
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 | 7:50:11 (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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