Molecule Type | heteromolecule |
Residue Name (RNME) | S5ET |
Formula | C32H42N4O3 |
IUPAC InChI Key | BPCZILKBJCZKOS-PLQRCOORSA-N |
IUPAC InChI | InChI=1S/C32H43N4O3/c1-22(2)24-10-8-11-26(17-24)32(3,4)35-21-30(37)29-16-23-9-7-12-28(15-23)39-14-6-5-13-34-27-18-25(19-33-20-27)31(38)36-29/h7-12,15,17-20,22,25,29-30,34-35,37H,5-6,13-14,16,21H2,1-4H3,(H,36,38)/t25?,29-,30+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@@H]([C@H]1NC(=O)[C@H]2C=[N]=CC(=C2)NCCCCOc2cc(C1)ccc2)CNC(c1cccc(c1)C(C)C)(C)C |
Number of atoms | 81 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 338033 |
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 | 0:08:51 (hh:mm:ss) |
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