Molecule Type | heteromolecule |
Residue Name (RNME) | 2I04 |
Formula | C31H48N5O2 |
IUPAC InChI Key | JOBKUQDECGCSFX-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C31H49N5O2/c1-8-9-10-11-15-34-20-26-17-27(21-34)23-36(31(5,6)7)29(38)33-19-25-14-12-13-24(16-25)18-32-28(37)35(22-26)30(2,3)4/h12-14,16,20-21H,8-11,15,17-19,22-23H2,1-7H3,(H,32,37)(H,33,38) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCN1C=C2CC(=C1)CN(C(=O)NCc1cc(CNC(=O)N(C2)C(C)(C)C)ccc1)C(C)(C)C |
Number of atoms | 86 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 250782 |
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 | 0:03:44 (hh:mm:ss) |
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