Molecule Type | heteromolecule |
Residue Name (RNME) | PIJL |
Formula | C29H44NO4 |
IUPAC InChI Key | CTCHDWOVHAVBQD-AIDPTGQESA-N |
IUPAC InChI | InChI=1S/C29H44NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(34)30(2)24-28(33)25-21-22-26(31)27(32)23-25/h7-8,10-11,13-14,16-17,21-23,28,30-33H,3-6,9,12,15,18-20,24H2,1-2H3/b8-7-,11-10-,14-13-,17-16-/t28-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[NH](C[C@@H](c1ccc(c(c1)O)O)O)C |
Number of atoms | 78 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 28103 |
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 | 0:16:14 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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