Molecule Type | heteromolecule |
Residue Name (RNME) | DIP7 |
Formula | C17H14O3S |
IUPAC InChI Key | MMFITRZFNMVNKF-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C17H14O3S/c18-15(19)10-11-8-13-6-7-21-17(13)14(9-11)16(20)12-4-2-1-3-5-12/h1-5,8-9H,6-7,10H2,(H,18,19) |
IUPAC Name | |
Common Name | (7-Benzoyl-2,3-dihydro-1-benzothiophen-5-yl)aceticacid |
Canonical SMILES (Daylight) | OC(=O)Cc1cc(c2c(c1)CCS2)C(=O)c1ccccc1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 307192 |
ChemSpider ID | 23166606 |
ChEMBL ID | 307417 |
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, 19:50:11 (hh:mm:ss) |
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