Molecule Type | heteromolecule |
Residue Name (RNME) | HB1G |
Formula | C18H18BrNO4S |
IUPAC InChI Key | WHLAAKRZQWDBAP-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C18H18BrNO4S/c19-16-8-6-14(7-9-16)13-24-18(21)15-4-3-5-17(12-15)25(22,23)20-10-1-2-11-20/h3-9,12H,1-2,10-11,13H2 |
IUPAC Name | (4-bromophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate |
Common Name | |
Canonical SMILES (Daylight) | Brc1ccc(cc1)COC(=O)c1cccc(c1)S(=O)(=O)N1CCCC1 |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1727306 |
ChEMBL ID | 1495745 |
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 | 1 day, 0:24:08 (hh:mm:ss) |
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