Molecule Type | heteromolecule |
Residue Name (RNME) | UORD |
Formula | C20H14O4 |
IUPAC InChI Key | KJFMBFZCATUALV-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H |
IUPAC Name | 3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one |
Common Name | Phenolphthalein |
Canonical SMILES (Daylight) | Oc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)O |
Number of atoms | 38 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 328936 |
ChemSpider ID | 4600 |
ChEMBL ID | 63857 |
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, 21:55:32 (hh:mm:ss) |
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