CompChem-Database: details for selected entry

CHEMBL5199900 (2542893)

FormulaC31H22O10
MW554.51
InChIKeyVEKIEFILRHNUTK-UHFFFAOYNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms63
Number_Heavy_Atoms41
Number_Rings6
Number_Bonds68
Rotat_Bonds9
Unbranched_Chain1
Chiral_Centers1
ONatoms10
HB_Donor5
HB_Acceptor7
OpenEye_HB_Donors5
OpenEye_HB_Acceptors2
Lipinski_HB_Donors5
Lipinski_HB_Acceptors10
Lipinski_Violations1
XLogP30
XLogP2.34
logP5.7952
PSA166.89
MR148.576
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-307.20373
PM7_Total_Energy_ev-7056.69441
PM7_Electronic_Energy_ev-65640.91356
PM7_Dipole_Debye5.05217
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.119
PM7_LUMO_Energy_ev-1.273
PM7_COSMO_Area_square_ang491.66
PM7_COSMO_Volue_cubic_ang606.46
PM7_Electron_Affinity_ev1.273
PM7_Ionization_Energy_ev9.119
PM7_Energy_Gap_ev7.846
PM7_Global_Hardness_ev3.923
PM7_Global_Softness_ev0.2549069589599796
PM7_Chemical_Potential_ev-5.196
PM7_Electronigativity_ev5.196
PM7_Back_Donation_Energy_ev-0.98075
PM7_Electrophilicity_ev3.4410420596482285
OPENEYE_Name2-[3-[4-[(2~{R})-5,7-dihydroxy-6-methyl-4-oxo-chroman-2-yl]phenoxy]-4-hydroxy-phenyl]-5,7-dihydroxy-chromen-4-one
SMILESc1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3O)O)Oc4ccc(cc4)C5CC(=O)c6c(cc(c(c6O)C)O)O5)O
Canonical_SMILESOc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)Oc1ccc(cc1)[C@H]1CC(=O)c2c(O1)cc(c(c2O)C)O)O
InChI1/C31H22O10/c1-14-20(34)11-28-30(31(14)38)23(37)13-24(40-28)15-2-5-18(6-3-15)39-26-8-16(4-7-19(26)33)25-12-22(36)29-21(35)9-17(32)10-27(29)41-25/h2-12,24,32-35,38H,13H2,1H3
InChI_3D1S/C31H22O10/c1-14-20(34)11-28-30(31(14)38)23(37)13-24(40-28)15-2-5-18(6-3-15)39-26-8-16(4-7-19(26)33)25-12-22(36)29-21(35)9-17(32)10-27(29)41-25/h2-12,24,32-35,38H,13H2,1H3/t24-/m1/s1
AuxInfo1/0/N:31,2,3,1,5,6,4,7,10,8,9,25,29,15,14,11,21,18,19,22,23,27,28,30,26,20,16,17,12,13,24,37,36,38,39,32,33,40,41,35,34/E:(2,3)(5,6)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;;s1d7;;;s2d3;;d8s12;d9s13;s5d6;s4;s7d19;s8d10;s9d15;s10d12;d13s15;;s11d25;s12s25;s13;s28;s14s29;s15;d27;d28;s16s26;s17s30;s19;s21;s22;s23;s24;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s29;s29;s30;s31;s31;s31;s36;s37;s38;s39;s40;/rC:4.3484,2.5014,0;6.7336,-1.8938,0;8.4686,-1.8953,0;5.2134,3.0032,0;6.7345,-.8886,0;8.4695,-.8901,0;5.2147,.998,0;.868,1.5138,0;7.5525,-6.8005,0;;4.3446,1.5014,0;1.736,-.0012,0;8.8925,-5.6811,0;7.6007,-2.3921,0;9.1947,-7.3906,0;1.7374,1.0057,0;7.9009,-5.8557,0;7.6024,-.3817,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;8.2045,-7.5664,0;.868,-.4978,0;9.5332,-6.449,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;9.2354,-4.7402,0;8.5908,-3.9674,0;7.5991,-4.1421,0;9.8394,-8.1551,0;2.5998,-1.5032,0;10.2205,-4.5681,0;2.6052,1.5109,0;7.2518,-5.0895,0;6.9485,3.0016,0;-.8675,1.5031,0;7.8663,-8.5075,0;.8675,-1.4978,0;10.5179,-6.2748,0;7.6033,.6183,0;3.9156,2.7518,0;6.3007,-2.1441,0;8.901,-2.1464,0;5.2131,3.5032,0;6.301,-.6395,0;8.9035,-.6418,0;5.2128,.498,0;.8678,2.0138,0;7.0602,-6.8881,0;-.4327,-.2506,0;3.9084,-.2548,0;8.4204,-3.4974,0;9.0244,-3.7183,0;7.1068,-4.0545,0;10.2216,-7.8327,0;9.4572,-8.4774,0;10.1618,-8.5373,0;6.9475,3.5016,0;-1.2998,1.2518,0;8.1893,-8.8892,0;1.3004,-1.748,0;10.6886,-5.8049,0;
DuplicatesCHEMBL5199900
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199900.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199900.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199900.sdf