Molecule Type | heteromolecule |
Residue Name (RNME) | 64Z1 |
Formula | C36H54N2O4 |
IUPAC InChI Key | PEDVDVLUKYJHKO-PTGBLXJZSA-N |
IUPAC InChI | InChI=1S/C36H54N2O4/c1-7-37(8-2)25-11-13-27-41-31-19-16-30(17-20-31)18-23-34(39)32-22-24-35(33(36(32)40)21-15-29(5)6)42-28-14-12-26-38(9-3)10-4/h15-20,22-24,40H,7-14,21,25-28H2,1-6H3/b23-18+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCN(CC)CCCCOc1ccc(c(O)c1CC=C(C)C)C(=O)/C=C/c1ccc(cc1)OCCCCN(CC)CC |
Number of atoms | 96 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 363330 |
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 | 0:08:14 (hh:mm:ss) |
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