Molecule Type | heteromolecule |
Residue Name (RNME) | NUR5 |
Formula | C22H27N3O5S |
IUPAC InChI Key | NSJYMFYVNWVGON-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C22H27N3O5S/c1-30-20-9-5-4-8-19(20)21(26)23-15-14-16-10-12-18(13-11-16)31(28,29)25-22(27)24-17-6-2-3-7-17/h4-5,8-13,17H,2-3,6-7,14-15H2,1H3,(H,23,26)(H2,24,25,27) |
IUPAC Name | N-[2-[4-(cyclopentylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide |
Common Name | |
Canonical SMILES (Daylight) | COc1ccccc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCC1 |
Number of atoms | 58 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 568794 |
ChEMBL ID | 2105089 |
Visibility | Public |
Molecule Tags |
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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, 14:39:46 (hh:mm:ss) |
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