Molecule Type | heteromolecule |
Residue Name (RNME) | IHA2 |
Formula | C17H17N3O4S |
IUPAC InChI Key | AYORUKNHTTZRIH-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C17H17N3O4S/c1-12(21)18-13-6-8-14(9-7-13)25(23,24)20-11-10-17(22)19-15-4-2-3-5-16(15)20/h2-9H,10-11H2,1H3,(H,18,21)(H,19,22) |
IUPAC Name | N-[4-[(4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)sulfonyl]phenyl]acetamide |
Common Name | |
Canonical SMILES (Daylight) | CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(=O)Nc2c1cccc2 |
Number of atoms | 42 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1572393 |
ChEMBL ID | 1305367 |
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 | 1:50:03 (hh:mm:ss) |
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