CompChem-Database: details for selected entry

CHEMBL100332 (354)

FormulaC25H28O3
MW376.49
InChIKeyWPKZVBXHOVADBT-HXTKINSTNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms56
Number_Heavy_Atoms28
Number_Rings3
Number_Bonds58
Rotat_Bonds5
Unbranched_Chain1
Chiral_Centers0
ONatoms3
HB_Donor1
HB_Acceptor3
OpenEye_HB_Donors1
OpenEye_HB_Acceptors2
Lipinski_HB_Donors1
Lipinski_HB_Acceptors3
Lipinski_Violations1
XLogP30
XLogP5.95
logP5.7545
PSA54.37
MR114.219
ABS0.55
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-107.10464
PM7_Total_Energy_ev-4335.33487
PM7_Electronic_Energy_ev-36662.89321
PM7_Dipole_Debye4.02138
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.501
PM7_LUMO_Energy_ev-1.006
PM7_COSMO_Area_square_ang406.43
PM7_COSMO_Volue_cubic_ang485.26
PM7_Electron_Affinity_ev1.006
PM7_Ionization_Energy_ev9.501
PM7_Energy_Gap_ev8.495
PM7_Global_Hardness_ev4.2475
PM7_Global_Softness_ev0.23543260741612712
PM7_Chemical_Potential_ev-5.2535
PM7_Electronigativity_ev5.2535
PM7_Back_Donation_Energy_ev-1.061875
PM7_Electrophilicity_ev3.2488831371394937
OPENEYE_Name(~{E})-3-[4-(1,1,4,4-tetramethyltetralin-6-carbonyl)phenyl]but-2-enoic acid
SMILESc1cc(ccc1C(=O)c2ccc3c(c2)C(CCC3(C)C)(C)C)C(=CC(=O)O)C
Canonical_SMILESOC(=O)/C=C(/c1ccc(cc1)C(=O)c1ccc2c(c1)C(C)(C)CCC2(C)C)C
InChI1/C25H28O3/c1-16(14-22(26)27)17-6-8-18(9-7-17)23(28)19-10-11-20-21(15-19)25(4,5)13-12-24(20,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,26,27)/f/h26H
InChI_3D1S/C25H28O3/c1-16(14-22(26)27)17-6-8-18(9-7-17)23(28)19-10-11-20-21(15-19)25(4,5)13-12-24(20,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,26,27)/b16-14+
AuxInfo1/1/N:21,22,23,24,25,3,4,1,2,5,6,17,18,13,7,15,9,8,10,11,12,16,14,19,20,27,28,26/E:(2,3)(4,5)(6,7)(8,9)(26,27)/F:21,22,23,24,25,3,4,1,2,5,6,17,18,13,7,15,9,8,10,11,12,16,14,19,20,28,27,26/E:(2,3)(4,5)(6,7)(8,9)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s7d11;;s8s10;s9w13;s13;;s17;s11s17;s12s18;s15;s19;s19;s20;s20;d14;d16;s16;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s18;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s28;/rC:-.0065,3.7532,0;-1.7415,3.7482,0;-.0094,4.7584,0;-1.7444,4.7534,0;;.8679,-.4978,0;.8679,1.5135,0;-.8725,3.2532,0;-.8783,5.2636,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;-1.7487,6.7611,0;-.8675,1.5032,0;-.8812,6.2636,0;-1.7516,7.7611,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;-.0167,6.7661,0;3.7279,-1.8401,0;1.9613,-1.2652,0;1.9555,2.276,0;3.724,2.8547,0;-1.732,1.0007,0;-.887,8.2636,0;-2.6191,8.2586,0;.4269,3.5038,0;-2.1734,3.4963,0;.4236,5.0084,0;-2.1788,5.0008,0;-.4327,-.2506,0;.8677,-.9978,0;.8679,2.0135,0;-2.181,6.5098,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;-.2679,7.1984,0;.2346,6.3338,0;.4156,7.0173,0;4.1111,-1.519,0;3.3447,-2.1613,0;4.0491,-2.2234,0;2.3444,-1.5864,0;1.5781,-.9439,0;1.64,-1.6483,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;-2.6205,8.7586,0;
DuplicatesCHEMBL100332
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100332.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100332.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100332.sdf