Molecule Type | heteromolecule |
Residue Name (RNME) | 6X72 |
Formula | C18H16O3 |
IUPAC InChI Key | QQHDGEXYEXPDLG-QKVOYMTASA-N |
IUPAC InChI | InChI=1S/C18H16O3/c1-21-17-11-9-14(10-12-17)5-2-3-8-18(20)15-6-4-7-16(19)13-15/h2-13,19H,1H3/b5-2+,8-3+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COc1ccc(cc1)/C=C/C=C/C(=O)c1cccc(c1)O |
Number of atoms | 37 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 714585 |
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 | 9:28:35 (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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