Molecule Type | heteromolecule |
Residue Name (RNME) | B96 |
Formula | C31H38N5O3 |
IUPAC InChI Key | ZEZDWJJYXJUPFY-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C31H38N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21,35H,15-20H2,1-4H3,(H2,32,33,37) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(Nc1cc(nn1c1ccc(cc1)C)C(C)(C)C)Nc1ccc(c2c1cccc2)OCC[NH+]1CCOCC1 |
Number of atoms | 77 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 11297 |
PDB hetId | B96 |
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 | 0:29:23 (hh:mm:ss) |
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