Molecule Type | heteromolecule |
Residue Name (RNME) | J9F3 |
Formula | C16H14N2O2S |
IUPAC InChI Key | VWXWVQAGUUFRCB-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H15N2O2S/c19-15(20)11-21-16-17-13-8-4-5-9-14(13)18(16)10-12-6-2-1-3-7-12/h1-9,14H,10-11H2,(H,19,20) |
IUPAC Name | |
Common Name | [(1-Benzyl-1H-benzimidazol-2-yl)sulfanyl]aceticacid |
Canonical SMILES (Daylight) | OC(=O)CSC1=[N]=C2[C@H](N1Cc1ccccc1)C=CC=C2 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 323799 |
ChemSpider ID | 653945 |
ChEMBL ID | 1418833 |
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 | 1 day, 18:08:17 (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