Molecule Type | heteromolecule |
Residue Name (RNME) | 37Z4 |
Formula | C24H21Br2NO2 |
IUPAC InChI Key | DMCQQVMGVAOZPU-MLLWHUAMSA-N |
IUPAC InChI | InChI=1S/C24H22Br2NO2/c1-24(2)19(12-21(25)26)22(24)23(28)29-14-15-6-5-8-16(10-15)18-11-17-7-3-4-9-20(17)27-13-18/h3-13,18-19,22H,14H2,1-2H3/t18?,19-,22-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | BrC(=C[C@H]1[C@H](C1(C)C)C(=O)OCc1cccc(c1)[C@H]1C=[N]=c2c(=C1)cccc2)Br |
Number of atoms | 50 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 701578 |
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 | 19:09:07 (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