Molecule Type | heteromolecule |
Residue Name (RNME) | BDAY |
Formula | C20H18O4 |
IUPAC InChI Key | MITHUEHYZARDCT-SFHVURJKSA-N |
IUPAC InChI | InChI=1S/C20H18O4/c1-20(2)8-7-13-9-12(3-6-17(13)24-20)18-11-16(22)15-5-4-14(21)10-19(15)23-18/h3-10,18,21H,11H2,1-2H3/t18-/m0/s1 |
IUPAC Name | (2S)-2-(2,2-dimethylchromen-6-yl)-7-hydroxychroman-4-one |
Common Name | AbyssinoneI |
Canonical SMILES (Daylight) | CC1(Oc2ccc(cc2C=C1)[C@H]1Oc2c(C(=O)C1)ccc(c2)O)C |
Number of atoms | 42 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 327379 |
ChemSpider ID | 390670 |
ChEMBL ID | 455626 |
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 | 13:41:22 (hh:mm:ss) |
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