Molecule Type | heteromolecule |
Residue Name (RNME) | XTHE |
Formula | C44H77NO10P |
IUPAC InChI Key | XMYWLPDKNWJZEI-LHEVQPPISA-N |
IUPAC InChI | InChI=1S/C44H79NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,40-41H,3-10,12,14-16,18,20-21,23,25-27,29,31-39H2,1-2,45H3,(H,48,49)(H,50,51)/b13-11-,19-17-,24-22-,30-28-/t40-,41-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OC[C@H](C(=O)O)[NH3])OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC |
Number of atoms | 133 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 598170 |
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 | 0:14:13 (hh:mm:ss) |
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