Molecule Type | heteromolecule |
Residue Name (RNME) | XHB8 |
Formula | C16H14ClNO3 |
IUPAC InChI Key | FEJAFLYSXGIPNW-SNVBAGLBSA-N |
IUPAC InChI | InChI=1S/C16H14ClNO3/c1-8-14-12(18-15(8)16(20)21)6-10(7-13(14)19)9-2-4-11(17)5-3-9/h2-5,10,18H,6-7H2,1H3,(H,20,21)/t10-/m1/s1 |
IUPAC Name | (6R)-6-(4-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid |
Common Name | (6R)-6-(4-Chlorophenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylicacid |
Canonical SMILES (Daylight) | OC(=O)c1c(C)c2c(C[C@@H](c3ccc(cc3)Cl)CC2=O)[nH]1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 323421 |
ChemSpider ID | 672877 |
ChEMBL ID | 1409327 |
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 | 10:39:11 (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