Molecule Type | heteromolecule |
Residue Name (RNME) | H2O9 |
Formula | C44H53NO7 |
IUPAC InChI Key | XJPIQUGPEZPJCM-KJKNIVRRSA-N |
IUPAC InChI | InChI=1S/C44H53NO7/c1-7-8-10-16-31(5)42(47)51-25-26-52-44(49)39-32(6)45-37-27-36(33-17-11-9-12-18-33)28-38(46)41(37)40(39)34-19-21-35(22-20-34)43(48)50-24-23-30(4)15-13-14-29(2)3/h9,11-12,14,17-23,36,40,45H,5,7-8,10,13,15-16,24-28H2,1-4,6H3/b30-23-/t36-,40-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCC(=C)C(=O)OCCOC(=O)C1=C(C)NC2=C([C@H]1c1ccc(cc1)C(=O)OC/C=C(\CCC=C(C)C)/C)C(=O)C[C@H](C2)c1ccccc1 |
Number of atoms | 105 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 371255 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
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 | 0:19:50 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted