Molecule Type | heteromolecule |
Residue Name (RNME) | SXFA |
Formula | C18H16NO3 |
IUPAC InChI Key | VHWIMNXKIKSFJQ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C18H17NO3/c20-18(21)17-15(14-9-4-5-11-16(14)19-17)10-6-12-22-13-7-2-1-3-8-13/h1-5,7-9,11,19H,6,10,12H2,(H,20,21) |
IUPAC Name | |
Common Name | 3-(3-Phenoxypropyl)-1H-indole-2-carboxylicacid |
Canonical SMILES (Daylight) | OC(=O)c1[nH]c2c(c1CCCOc1ccccc1)cccc2 |
Number of atoms | 38 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 326482 |
ChemSpider ID | 29408493 |
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 | 2 days, 21:58:02 (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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Status | Completed |
TI Solvent | SPC water |
Result | -300.7 +/- 1.4 kJ.mol-1 |
Experimental Solvent | None |
Experimental Value | NA +/- NA kJ.mol-1 |
ATB Version | 2.2 |
Completion Date | 2019-05-14 |
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