CompChem-Database: details for selected entry

CHEMBL100135_s0 (143)

FormulaC25H20Cl2F2O4
MW493.34
InChIKeyVBDZHZVKTYBQHH-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms53
Number_Heavy_Atoms33
Number_Rings4
Number_Bonds56
Rotat_Bonds7
Unbranched_Chain2
Chiral_Centers2
ONatoms4
HB_Donor1
HB_Acceptor2
OpenEye_HB_Donors1
OpenEye_HB_Acceptors2
Lipinski_HB_Donors1
Lipinski_HB_Acceptors4
Lipinski_Violations1
XLogP30
XLogP6.07
logP5.8971
PSA55.76
MR121.178
ABS0.55
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-204.58482
PM7_Total_Energy_ev-5986.23187
PM7_Electronic_Energy_ev-51146.56329
PM7_Dipole_Debye4.79864
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.615
PM7_LUMO_Energy_ev-0.905
PM7_COSMO_Area_square_ang426.26
PM7_COSMO_Volue_cubic_ang548.94
PM7_Electron_Affinity_ev0.905
PM7_Ionization_Energy_ev9.615
PM7_Energy_Gap_ev8.71
PM7_Global_Hardness_ev4.355
PM7_Global_Softness_ev0.2296211251435132
PM7_Chemical_Potential_ev-5.26
PM7_Electronigativity_ev5.26
PM7_Back_Donation_Energy_ev-1.08875
PM7_Electrophilicity_ev3.176532721010333
OPENEYE_Name(4~{R},6~{S})-6-[[2-[bis(4-fluorophenyl)methyl]-4,6-dichloro-phenoxy]methyl]-4-hydroxy-tetrahydropyran-2-one
SMILESc1cc(ccc1C(c2ccc(cc2)F)c3cc(cc(c3OCC4CC(CC(=O)O4)O)Cl)Cl)F
Canonical_SMILESO[C@@H]1C[C@@H](COc2c(Cl)cc(cc2C(c2ccc(cc2)F)c2ccc(cc2)F)Cl)OC(=O)C1
InChI1/C25H20Cl2F2O4/c26-16-9-21(25(22(27)10-16)32-13-20-11-19(30)12-23(31)33-20)24(14-1-5-17(28)6-2-14)15-3-7-18(29)8-4-15/h1-10,19-20,24,30H,11-13H2
InChI_3D1S/C25H20Cl2F2O4/c26-16-9-21(25(22(27)10-16)32-13-20-11-19(30)12-23(31)33-20)24(14-1-5-17(28)6-2-14)15-3-7-18(29)8-4-15/h1-10,19-20,24,30H,11-13H2/t19-,20+/m1/s1
AuxInfo1/0/N:1,2,3,4,5,6,7,8,9,10,21,20,24,11,12,17,15,16,22,23,13,18,19,25,14,32,33,30,31,28,26,29,27/E:(1,2,3,4)(5,6,7,8)(14,15)(17,18)(28,29)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOFFClClHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9;s13;s5d6;s7d8;s9d10;s10d14;;s19;;s20s21;s21;s23;s11s12s13;d19;s19s23;s22;s14s24;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s23;s24;s24;s25;s28;/rC:4.308,7.315,0;3.196,8.6468,0;1.2522,8.8217,0;-.0796,7.7097,0;5.0796,7.9593,0;3.9676,9.2911,0;.608,9.5933,0;-.7238,8.4813,0;4.1339,5.367,0;4.4335,3.6579,0;3.3701,7.6621,0;.9052,7.8838,0;3.1484,5.1971,0;2.8037,4.2529,0;4.9133,8.9506,0;-.3833,9.427,0;4.7782,4.6021,0;3.4445,3.4785,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;1.4725,3.1448,0;2.0268,6.5405,0;-1.735,2.0001,0;0,2.0104,0;1.1236,-1.3417,0;1.8182,4.0831,0;5.6809,9.5915,0;-1.0242,10.1946,0;5.7629,4.7762,0;3.1015,2.5391,0;4.3929,6.8223,0;2.7263,8.8183,0;1.745,8.9066,0;-.251,7.24,0;5.5485,7.7857,0;3.8805,9.7834,0;.7815,10.0622,0;-1.2162,8.3942,0;4.3054,5.8367,0;4.7556,3.2755,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;1.3597,1.4149,0;1.0033,3.3177,0;1.9417,2.9719,0;1.643,6.22,0;.9521,-1.8113,0;
DuplicatesCHEMBL100135_s0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100135_s0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100135_s0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100135_s0.sdf