CompChem-Database: details for selected entry

ChEBI519567 (108764)

FormulaC16H14O4
MW270.28
InChIKeyPACBGANPVNHGNP-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms34
Number_Heavy_Atoms20
Number_Rings2
Number_Bonds35
Rotat_Bonds6
Unbranched_Chain2
Chiral_Centers0
ONatoms4
HB_Donor2
HB_Acceptor3
OpenEye_HB_Donors2
OpenEye_HB_Acceptors1
Lipinski_HB_Donors2
Lipinski_HB_Acceptors4
Lipinski_Violations0
XLogP30
XLogP2.21
logP3.0025
PSA66.76
MR76.7865
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-95.57863
PM7_Total_Energy_ev-3334.14228
PM7_Electronic_Energy_ev-21043.14715
PM7_Dipole_Debye3.48778
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.295
PM7_LUMO_Energy_ev-0.798
PM7_COSMO_Area_square_ang300.37
PM7_COSMO_Volue_cubic_ang322.58
PM7_Electron_Affinity_ev0.798
PM7_Ionization_Energy_ev9.295
PM7_Energy_Gap_ev8.497
PM7_Global_Hardness_ev4.2485
PM7_Global_Softness_ev0.23537719195010004
PM7_Chemical_Potential_ev-5.0465
PM7_Electronigativity_ev5.0465
PM7_Back_Donation_Energy_ev-1.062125
PM7_Electrophilicity_ev2.9971945686712957
OPENEYE_Name(~{E})-1-(4-hydroxy-2-methoxy-phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESc1cc(ccc1C=CC(=O)c2ccc(cc2OC)O)O
Canonical_SMILESCOc1cc(O)ccc1C(=O)/C=C/c1ccc(cc1)O
InChI1/C16H14O4/c1-20-16-10-13(18)7-8-14(16)15(19)9-4-11-2-5-12(17)6-3-11/h2-10,17-18H,1H3
InChI_3D1S/C16H14O4/c1-20-16-10-13(18)7-8-14(16)15(19)9-4-11-2-5-12(17)6-3-11/h2-10,17-18H,1H3/b9-4+
AuxInfo1/0/N:16,1,2,13,4,5,6,3,14,7,8,10,11,9,15,12,18,19,17,20/E:(2,3)(5,6)/rA:34nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;s8;w13;s9s14;;d15;s10;s11;s12s16;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7291,-4.0052,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5951,-4.5053,0;-3.467,-3.0051,0;;-1.7321,-3,0;0,2.0104,0;-3.4641,-4.0103,0;-2.601,-2.4949,0;0,-1,0;-.866,-1.5,0;-.866,-2.5,0;-3.4715,-.9974,0;0,-3,0;0,3.0104,0;-4.3279,-4.5141,0;-2.604,-1.4949,0;-1.3001,.2469,0;1.3001,.2469,0;-1.2957,-4.2545,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5936,-5.0053,0;-3.9015,-2.7577,0;.433,-1.25,0;-1.299,-1.25,0;-3.7202,-1.4312,0;-3.2228,-.5637,0;-3.9052,-.7487,0;-.433,3.2604,0;-4.762,-4.266,0;
DuplicatesChEBI519567
mol2_Path/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000519500-0000519749/ChEBI519567.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000519500-0000519749/ChEBI519567.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000519500-0000519749/ChEBI519567.sdf