Molecule Type | heteromolecule |
Residue Name (RNME) | _J2L |
Formula | C27H28N4 |
IUPAC InChI Key | OFWSVDDQSYKNPK-RZNIHRJGSA-N |
IUPAC InChI | InChI=1S/C27H31N4/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20/h4-15,17-19,27H,1-2,16H2,3,28-29H3/b17-9+/t27-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C=C[N](/C=C/CN1c2cc([NH3])ccc2c2c([C@@H]1c1ccccc1)cc(cc2)[NH3])(C=C)C |
Number of atoms | 59 |
Net Charge | 2 |
Forcefield | multiple |
Molecule ID | 1389 |
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 | 7:03:49 (hh:mm:ss) |
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