Molecule Type | heteromolecule |
Residue Name (RNME) | J5KX |
Formula | C33H52N5O2 |
IUPAC InChI Key | YCYZLDDCWRMEEL-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C33H53N5O2/c1-8-9-10-11-12-13-17-36-22-28-19-29(23-36)25-38(33(5,6)7)31(40)35-21-27-16-14-15-26(18-27)20-34-30(39)37(24-28)32(2,3)4/h14-16,18,22-23H,8-13,17,19-21,24-25H2,1-7H3,(H,34,39)(H,35,40) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCN1C=C2CC(=C1)CN(C(=O)NCc1cc(CNC(=O)N(C2)C(C)(C)C)ccc1)C(C)(C)C |
Number of atoms | 92 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 250783 |
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 | 0:06:20 (hh:mm:ss) |
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