Molecule Type | heteromolecule |
Residue Name (RNME) | FO7P |
Formula | C22H30N4O6S |
IUPAC InChI Key | QNZDHHNWUXIYOH-FQEVSTJZSA-N |
IUPAC InChI | InChI=1S/C22H30N4O6S/c23-20(16-17-4-2-1-3-5-17)22(28)26-11-13-32-15-14-31-12-10-25-21(27)18-6-8-19(9-7-18)33(24,29)30/h1-9,20H,10-16,23H2,(H,25,27)(H,26,28)(H2,24,29,30)/t20-/m0/s1 |
IUPAC Name | N-[2-[2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethoxy]ethoxy]ethyl]-4-sulfamoylbenzamide |
Common Name | N-[2-(2-{2-[(4-Sulfamoylbenzoyl)amino]ethoxyethoxy)ethyl]-L-phenylalaninamide |
Canonical SMILES (Daylight) | NS(=O)(=O)c1ccc(cc1)C(=O)NCCOCCOCCNC(=O)[C@@H](N)Cc1ccccc1 |
Number of atoms | 63 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 313629 |
ChemSpider ID | 392658 |
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 | 0:16:54 (hh:mm:ss) |
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