Molecule Type | heteromolecule |
Residue Name (RNME) | K8YT |
Formula | C44H66N2O6S |
IUPAC InChI Key | QIPGPUFJLNBGGB-DCFJQSEMSA-N |
IUPAC InChI | InChI=1S/C44H66N2O6S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-35(5)41(47)51-31-32-52-43(49)39-36(6)45-44(53)46-40(39)37-25-27-38(28-26-37)42(48)50-30-29-34(4)23-21-22-33(2)3/h22,25-29,40H,5,7-21,23-24,30-32H2,1-4,6H3,(H2,45,46,53)/b34-29-/t40-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCCCCCCCCCC(=C)C(=O)OCCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(cc1)C(=O)OC/C=C(\CCC=C(C)C)/C |
Number of atoms | 119 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 371339 |
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 | 0:26:18 (hh:mm:ss) |
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