Molecule Type | heteromolecule |
Residue Name (RNME) | _WHQ |
Formula | C31H28N4O |
IUPAC InChI Key | RRAXVUGYQPTQDR-JQMRRPHZSA-N |
IUPAC InChI | InChI=1S/C31H30N4O/c1-30(2)22-11-7-9-13-24(22)34(5)26(30)15-20-28(19(17-32)18-33)21(29(20)36)16-27-31(3,4)23-12-8-10-14-25(23)35(27)6/h7-16,19-20H,1-6H3/b26-15+,27-16+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | N#CC(C1=C(C(=[O-])[C@H]1/C=C1/N(C)c2c(C1(C)C)cccc2)/C=C1/[N+](C)c2c(C1(C)C)cccc2)C#N |
Number of atoms | 64 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 18782 |
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 | 10:59:08 (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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