Molecule Type | heteromolecule |
Residue Name (RNME) | H9NI |
Formula | C10H14N4O4S |
IUPAC InChI Key | ZWXBSVIDYIWCGN-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C10H14N4O4S/c11-14-10(16)6-12-9(15)7-13-19(17,18)8-4-2-1-3-5-8/h1-5,13H,6-7,11H2,(H,12,15)(H,14,16) |
IUPAC Name | N-(2-hydrazinyl-2-oxoethyl)-2-(phenylsulfonylamino)acetamide |
Common Name | N-(2-Hydrazino-2-oxoethyl)-2-[(phenylsulfonyl)amino]acetamide |
Canonical SMILES (Daylight) | NNC(=O)CNC(=O)CNS(=O)(=O)c1ccccc1 |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 247991 |
ChemSpider ID | 2356049 |
ChEMBL ID | 1572150 |
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 | 2 days, 16:05:21 (hh:mm:ss) |
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