Molecule Type | heteromolecule |
Residue Name (RNME) | 50W9 |
Formula | C22H32NO4 |
IUPAC InChI Key | LNWJWGXVBHKEJP-QFIPXVFZSA-N |
IUPAC InChI | InChI=1S/C22H32NO4/c1-7-22(23(2)3,18-11-9-8-10-12-18)16-27-15-17-13-19(24-4)21(26-6)20(14-17)25-5/h8-14,23H,7,15-16H2,1-6H3/t22-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC[C@](c1ccccc1)([NH](C)C)COCc1cc(OC)c(c(c1)OC)OC |
Number of atoms | 59 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 568807 |
ChEMBL ID | 3989771 |
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 | 4 days, 12:10:27 (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