Molecule Type | heteromolecule |
Residue Name (RNME) | FOC9 |
Formula | C14H10O2 |
IUPAC InChI Key | SQFMIHCARVMICF-ZDUSSCGKSA-N |
IUPAC InChI | InChI=1S/C14H10O2/c15-14-12-9-5-4-8-11(12)13(16-14)10-6-2-1-3-7-10/h1-9,13H/t13-/m0/s1 |
IUPAC Name | (3S)-3-phenyl-3H-2-benzofuran-1-one |
Common Name | (3S)-3-Phenyl-2-benzofuran-1(3H)-one |
Canonical SMILES (Daylight) | O=C1O[C@H](c2c1cccc2)c1ccccc1 |
Number of atoms | 26 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 107517 |
ChemSpider ID | 633787 |
ChEMBL ID | 1454085 |
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 | 14:34:30 (hh:mm:ss) |
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