Molecule Type | heteromolecule |
Residue Name (RNME) | _U3W |
Formula | C28H36N2O4 |
IUPAC InChI Key | VPYPSADHTBTYQY-RUZDIDTESA-N |
IUPAC InChI | InChI=1S/C28H36N2O4/c1-29(2,3)19-25(32)20-30(4,5)18-21-7-6-8-27(17-21)34-26-15-11-23(12-16-26)28(33)22-9-13-24(31)14-10-22/h6-17,25,31-32H,18-20H2,1-5H3/t25-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Oc1ccc(cc1)C(=O)c1ccc(cc1)Oc1cccc(c1)C[N+](C[C@@H](C[N+](C)(C)C)O)(C)C |
Number of atoms | 70 |
Net Charge | 2 |
Forcefield | multiple |
Molecule ID | 15692 |
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 | 0:24:13 (hh:mm:ss) |
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