Molecule Type | heteromolecule |
Residue Name (RNME) | MQKG |
Formula | C16H13ClO4S |
IUPAC InChI Key | GGTXRQYUMYZIBP-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H13ClO4S/c17-11-2-4-12(5-3-11)19-8-1-9-20-13-6-7-15-14(10-13)21-16(18)22-15/h2-7,10H,1,8-9H2 |
IUPAC Name | |
Common Name | 6-[3-(4-Chlorophenoxy)propoxy]-1,3-benzoxathiol-2-one |
Canonical SMILES (Daylight) | Clc1ccc(cc1)OCCCOc1ccc2c(c1)oc(=O)s2 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 338942 |
ChemSpider ID | 31110377 |
ChEMBL ID | 2234277 |
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, 12:11:55 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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