Molecule Type | heteromolecule |
Residue Name (RNME) | 56CX |
Formula | C35H56N5O2 |
IUPAC InChI Key | WFUZGQIHFUZZAP-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C35H57N5O2/c1-8-9-10-11-12-13-14-15-19-38-24-30-21-31(25-38)27-40(35(5,6)7)33(42)37-23-29-18-16-17-28(20-29)22-36-32(41)39(26-30)34(2,3)4/h16-18,20,24-25H,8-15,19,21-23,26-27H2,1-7H3,(H,36,41)(H,37,42) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCCCN1C=C2CC(=C1)CN(C(=O)NCc1cc(CNC(=O)N(C2)C(C)(C)C)ccc1)C(C)(C)C |
Number of atoms | 98 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 250785 |
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 | 0:08:53 (hh:mm:ss) |
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