Molecule Type | heteromolecule |
Residue Name (RNME) | 428F |
Formula | C12H15BrNO4S |
IUPAC InChI Key | IBPKNKAQMAGNSR-NSHDSACASA-N |
IUPAC InChI | InChI=1S/C12H16BrNO4S/c1-8(2)7-11(12(15)16)14-19(17,18)10-5-3-9(13)4-6-10/h3-6,8,11,14H,7H2,1-2H3,(H,15,16)/t11-/m0/s1 |
IUPAC Name | (2S)-2-[(4-bromophenyl)sulfonylamino]-4-methylpentanoic acid |
Common Name | N-[(4-Bromophenyl)sulfonyl]-L-leucine |
Canonical SMILES (Daylight) | CC(C[C@@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)Br)C |
Number of atoms | 34 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 320228 |
ChemSpider ID | 5307643 |
ChEMBL ID | 1302700 |
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 | 10:19:47 (hh:mm:ss) |
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