Molecule Type | heteromolecule |
Residue Name (RNME) | 1DMM |
Formula | C14H16N2O2S |
IUPAC InChI Key | RFGBEGHPBVGOCT-PIJUOVFKSA-N |
IUPAC InChI | InChI=1S/C14H17N2O2S/c1-9(2)16-11-6-4-3-5-10(11)15-14(16)19-12-7-8-18-13(12)17/h3-6,9,11-12H,7-8H2,1-2H3/t11?,12-/m1/s1 |
IUPAC Name | |
Common Name | (3R)-3-[(1-Isopropyl-1H-benzimidazol-2-yl)sulfanyl]dihydro-2(3H)-furanone |
Canonical SMILES (Daylight) | CC(N1[C@@H]2C=CC=CC2=[N]=C1S[C@H]1C(=O)OCC1)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 323669 |
ChemSpider ID | 5403090 |
ChEMBL ID | 1415199 |
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, 5:45:25 (hh:mm:ss) |
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