CHEMBL5199662 (2542647) |
Formula | C21H12F2O4 |
MW | 366.32 |
InChIKey | XSXNEFJVZFDGBV-UHFFFAOYNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 39 |
Number_Heavy_Atoms | 27 |
Number_Rings | 4 |
Number_Bonds | 42 |
Rotat_Bonds | 3 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 4 |
HB_Donor | 1 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.66 |
logP | 4.6695 |
PSA | 67.51 |
MR | 96.8345 |
ABS | 0.55 |
Solubility | insoluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -145.43315 |
PM7_Total_Energy_ev | -4851.95553 |
PM7_Electronic_Energy_ev | -34236.91596 |
PM7_Dipole_Debye | 5.43619 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.269 |
PM7_LUMO_Energy_ev | -2.029 |
PM7_COSMO_Area_square_ang | 344.21 |
PM7_COSMO_Volue_cubic_ang | 398.12 |
PM7_Electron_Affinity_ev | 2.029 |
PM7_Ionization_Energy_ev | 9.269 |
PM7_Energy_Gap_ev | 7.24 |
PM7_Global_Hardness_ev | 3.62 |
PM7_Global_Softness_ev | 0.27624309392265195 |
PM7_Chemical_Potential_ev | -5.649 |
PM7_Electronigativity_ev | 5.649 |
PM7_Back_Donation_Energy_ev | -0.905 |
PM7_Electrophilicity_ev | 4.407624447513812 |
OPENEYE_Name | 4-(2,7-difluoro-3-hydroxy-6-oxo-xanthen-9-yl)-3-methyl-benzaldehyde |
SMILES | c1cc(cc(c1c2c3cc(c(cc3oc-4cc(=O)c(cc24)F)O)F)C)C=O |
Canonical_SMILES | O=Cc1ccc(c(c1)C)c1c2cc(F)c(=O)cc2oc2c1cc(F)c(c2)O |
InChI | 1/C21H12F2O4/c1-10-4-11(9-24)2-3-12(10)21-13-5-15(22)17(25)7-19(13)27-20-8-18(26)16(23)6-14(20)21/h2-9,25H,1H3 |
InChI_3D | 1S/C21H12F2O4/c1-10-4-11(9-24)2-3-12(10)21-13-5-15(22)17(25)7-19(13)27-20-8-18(26)16(23)6-14(20)21/h2-9,25H,1H3 |
AuxInfo | 1/0/N:21,2,1,4,3,13,5,14,20,9,8,6,7,16,12,18,11,19,10,17,15,26,27,23,25,22,24/rA:39nCCCCCCCCCCCCCCCCCCCCCOOOOFFHHHHHHHHHHHH/rB:d1;;;;s1;d3;s2d4;s4d6;d5s7;s5;s3d11;;;s6s7;s13d15;d14s16;d13;s14s18;s8;s9;d19;d20;s10s17;s11;s12;s18;s1;s2;s3;s4;s5;s13;s14;s20;s21;s21;s21;s25;/rC:3.4672,2.7591,0;3.4646,3.7591,0;.8679,.5079,0;1.7294,3.7595,0;.8679,-1.5033,0;2.5965,2.2567,0;1.7358,0,0;2.6001,4.2618,0;1.7232,2.7544,0;1.7371,-1.0057,0;0,-1.0057,0;;4.3415,.5094,0;4.3422,-1.5068,0;2.6012,.5067,0;3.4735,.0022,0;3.4738,-1.0059,0;5.2154,.0028,0;5.2158,-1.0053,0;2.6018,5.2618,0;.8571,2.2546,0;6.0813,-1.5062,0;3.4687,5.7603,0;2.6038,-1.5046,0;-.8653,-1.507,0;-.8675,.4975,0;6.0818,.5022,0;3.9005,2.5096,0;3.8977,4.009,0;.8679,1.0079,0;1.2972,4.0109,0;.8677,-2.0033,0;4.3406,1.0094,0;4.3417,-2.0068,0;2.1693,5.5126,0;1.1069,1.8215,0;.6072,2.6877,0;.424,2.0047,0;-.8645,-2.007,0; |
Duplicates | CHEMBL5199662 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199662.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199662.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199662.sdf |