Molecule Type | heteromolecule |
Residue Name (RNME) | GOK4 |
Formula | C29H44N5O2 |
IUPAC InChI Key | PJASZVQVUTUGGX-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C29H45N5O2/c1-2-3-4-5-6-7-8-9-10-11-15-34-22-26-17-27(23-34)21-33-29(36)31-19-25-14-12-13-24(16-25)18-30-28(35)32-20-26/h12-14,16,22-23H,2-11,15,17-21H2,1H3,(H2,30,32,35)(H2,31,33,36) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCCCCCN1C=C2CNC(=O)NCc3cccc(CNC(=O)NCC(=C1)C2)c3 |
Number of atoms | 80 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 250795 |
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 | 0:03:54 (hh:mm:ss) |
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