Molecule Type | heteromolecule |
Residue Name (RNME) | SSB6 |
Formula | C43H78NO8P |
IUPAC InChI Key | ANRKEHNWXKCXDB-BHFWLYLHSA-N |
IUPAC InChI | InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,41H,3-10,12,14-16,18,20-21,23,25-27,29,31-40,44H2,1-2H3,(H,47,48)/b13-11-,19-17-,24-22-,30-28-/t41-/m1/s1 |
IUPAC Name | [(2R)-1-(2-aminoethoxy-hydroxyphosphoryl)oxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate |
Common Name | (21R)-27-Amino-24-hydroxy-24-oxido-18-oxo-19,23,25-trioxa-24lambda~5~-phosphaheptacosan-21-yl(5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoate |
Canonical SMILES (Daylight) | CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(OCCN)O |
Number of atoms | 131 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 32837 |
ChemSpider ID | 4451158 |
PDB hetId | PEK |
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 | 0:32:19 (hh:mm:ss) |
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