Molecule Type | heteromolecule |
Residue Name (RNME) | T5SK |
Formula | C22H25N2OS |
IUPAC InChI Key | BCZJLFKHWRVTRR-MBDNFAEBSA-N |
IUPAC InChI | InChI=1S/C22H27N2OS/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18/h1-6,8-11,19-22,25H,7,12-16H2/t19-,20+,21-,22+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@@H]1N(Cc2ccccc2)[C@@H]2[C@H](N1Cc1ccccc1)C[S@@]1[C@H]2CCC1 |
Number of atoms | 51 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 607455 |
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 | 34 days, 22:59:59 (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