Molecule Type | heteromolecule |
Residue Name (RNME) | WQXZ |
Formula | C31H33NO5 |
IUPAC InChI Key | YXLKCUKCONIPRW-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C31H33NO5/c1-3-18-37-26-13-6-24(7-14-26)20-32-21(2)27(15-8-22-4-11-25(12-5-22)31(35)36)28-19-23(9-16-29(28)32)10-17-30(33)34/h4-7,9,11-14,16,19H,3,8,10,15,17-18,20H2,1-2H3,(H,33,34)(H,35,36) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCOc1ccc(cc1)Cn1c2ccc(cc2c(c1C)CCc1ccc(cc1)C(=O)O)CCC(=O)O |
Number of atoms | 70 |
Net Charge | -2 |
Forcefield | multiple |
Molecule ID | 365426 |
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 | 2:35:59 (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