CHEMBL100258 (281) |
Formula | C26H16F2O4 |
MW | 430.41 |
InChIKey | VXWTYXLRZQASCX-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 48 |
Number_Heavy_Atoms | 32 |
Number_Rings | 5 |
Number_Bonds | 52 |
Rotat_Bonds | 6 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 4 |
HB_Donor | 1 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 6.04 |
logP | 6.791 |
PSA | 59.67 |
MR | 117.648 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -131.55459 |
PM7_Total_Energy_ev | -5520.07318 |
PM7_Electronic_Energy_ev | -42922.14754 |
PM7_Dipole_Debye | 5.13914 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.748 |
PM7_LUMO_Energy_ev | -1.209 |
PM7_COSMO_Area_square_ang | 410 |
PM7_COSMO_Volue_cubic_ang | 476.36 |
PM7_Electron_Affinity_ev | 1.209 |
PM7_Ionization_Energy_ev | 8.748 |
PM7_Energy_Gap_ev | 7.539 |
PM7_Global_Hardness_ev | 3.7695 |
PM7_Global_Softness_ev | 0.26528717336516777 |
PM7_Chemical_Potential_ev | -4.9785 |
PM7_Electronigativity_ev | 4.9785 |
PM7_Back_Donation_Energy_ev | -0.942375 |
PM7_Electrophilicity_ev | 3.287632610425786 |
OPENEYE_Name | [4-(difluoromethoxy)phenyl]-[6-hydroxy-3-(1-naphthyl)benzofuran-2-yl]methanone |
SMILES | c1ccc2c(c1)cccc2c3c4ccc(cc4oc3C(=O)c5ccc(cc5)OC(F)F)O |
Canonical_SMILES | FC(Oc1ccc(cc1)C(=O)c1oc2c(c1c1cccc3c1cccc3)ccc(c2)O)F |
InChI | 1/C26H16F2O4/c27-26(28)31-18-11-8-16(9-12-18)24(30)25-23(21-13-10-17(29)14-22(21)32-25)20-7-3-5-15-4-1-2-6-19(15)20/h1-14,26,29H |
InChI_3D | 1S/C26H16F2O4/c27-26(28)31-18-11-8-16(9-12-18)24(30)25-23(21-13-10-17(29)14-22(21)32-25)20-7-3-5-15-4-1-2-6-19(15)20/h1-14,26,29H |
AuxInfo | 1/0/N:1,2,3,4,6,5,8,9,10,11,12,13,7,14,15,20,23,22,16,18,17,21,19,25,24,26,31,32,29,27,30,28/E:(8,9)(11,12)(27,28)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOFFHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;;;d7;d9;s10;;d4s6;d5s15;s7;d8s16;s17s18;s9d10;s14d17;s12d13;s11d14;d19;s20s24;;d25;s21s24;s23;s22s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s29;/rC:1.2219,-4.2136,0;.9137,-3.2563,0;4.5288,-3.1467,0;2.2006,-4.4215,0;1.5842,-2.507,0;3.8533,-3.8906,0;.868,-.4978,0;4.2194,-2.1898,0;5.7858,1.3656,0;4.2832,2.233,0;;6.2883,2.2361,0;4.7857,3.1035,0;.868,1.5138,0;2.8754,-3.6813,0;2.566,-2.7244,0;1.736,-.0012,0;3.2345,-1.9769,0;2.6938,-.3125,0;4.7857,1.3684,0;1.736,1.0058,0;5.7908,3.1095,0;0,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;7.2908,3.9756,0;4.7859,-.3636,0;2.6938,1.3169,0;-.8675,1.5032,0;6.2908,3.9756,0;7.2907,4.9756,0;8.2908,3.9757,0;.8868,-4.5847,0;.4246,-3.1524,0;5.0176,-3.2521,0;2.3536,-4.8975,0;1.431,-2.031,0;4.0065,-4.3666,0;.8677,-.9978,0;4.5549,-1.8191,0;6.0352,.9322,0;3.7832,2.2322,0;-.4327,-.2506,0;6.7883,2.2347,0;4.5344,3.5358,0;.868,2.0138,0;7.2908,3.4756,0;-1.2998,1.252,0; |
Duplicates | CHEMBL100258 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100258.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100258.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100258.sdf |