Molecule Type | heteromolecule |
Residue Name (RNME) | GV69 |
Formula | C13H16ClN3OS |
IUPAC InChI Key | ISENVTITDJVRIM-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H16ClN3OS/c1-13(2,3)15-7-11(18)17-12-16-9-5-4-8(14)6-10(9)19-12/h4-6,15H,7H2,1-3H3,(H,17,18) |
IUPAC Name | |
Common Name | N-(6-Chloro-1,3-benzothiazol-2-yl)-N~2~-(2-methyl-2-propanyl)glycinamide |
Canonical SMILES (Daylight) | O=C(NC1=[N]=[C]2=CC=C(C=C2S1)Cl)CNC(C)(C)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 338954 |
ChemSpider ID | 31119360 |
ChEMBL ID | 2235020 |
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 day, 3:40:05 (hh:mm:ss) |
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