Molecule Type | heteromolecule |
Residue Name (RNME) | H95X |
Formula | C20H29N3O4S |
IUPAC InChI Key | NRRAENDOSDLNRQ-OAHLLOKOSA-N |
IUPAC InChI | InChI=1S/C20H29N3O4S/c1-6-20(3,4)22-28(25,26)16-10-11-18(27-5)17(13-16)19(24)21-14-15-9-8-12-23(15)7-2/h1,10-11,13,15,22H,7-9,12,14H2,2-5H3,(H,21,24)/t15-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCN1CCC[C@@H]1CNC(=O)c1cc(ccc1OC)S(=O)(=O)NC(C#C)(C)C |
Number of atoms | 57 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 568925 |
ChEMBL ID | 2105421 |
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 | 4 days, 11:44:44 (hh:mm:ss) |
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