Molecule Type | heteromolecule |
Residue Name (RNME) | 1D7N |
Formula | C11H18N3O3S |
IUPAC InChI Key | NHNKFFGLBHAJGG-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C11H18N3O3S/c12-7-1-2-8-14-11(15)9-3-5-10(6-4-9)18(13,16)17/h3-6H,1-2,7-8H2,12H3,(H,14,15)(H2,13,16,17) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [NH3]CCCCNC(=O)c1ccc(cc1)S(=O)(=O)N |
Number of atoms | 36 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 309247 |
ChEMBL ID | 331282 |
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 | 7 days, 5:53:17 (hh:mm:ss) |
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