Molecule Type | heteromolecule |
Residue Name (RNME) | S6L5 |
Formula | C45H66N4O3 |
IUPAC InChI Key | NKYDRQSRKIOLDJ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C45H66N4O3/c1-4-7-10-13-16-19-22-43(50)46-37-25-31-40(32-26-37)49(41-33-27-38(28-34-41)47-44(51)23-20-17-14-11-8-5-2)42-35-29-39(30-36-42)48-45(52)24-21-18-15-12-9-6-3/h25-36H,4-24H2,1-3H3,(H,46,50)(H,47,51)(H,48,52) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCC(=O)Nc1ccc(cc1)N(c1ccc(cc1)NC(=O)CCCCCCCC)c1ccc(cc1)NC(=O)CCCCCCCC |
Number of atoms | 118 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 366427 |
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 | 0:08:09 (hh:mm:ss) |
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