CompChem-Database: details for selected entry

CHEMBL5199749 (2542744)

FormulaC21H22N2O3
MW350.42
InChIKeyZXVYSYJMAHUPPH-UHFFFAOYNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms48
Number_Heavy_Atoms26
Number_Rings3
Number_Bonds50
Rotat_Bonds9
Unbranched_Chain5
Chiral_Centers0
ONatoms5
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors2
Lipinski_HB_Donors0
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP4.28
logP4.4082
PSA53.35
MR100.244
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-43.28421
PM7_Total_Energy_ev-4133.57718
PM7_Electronic_Energy_ev-29778.86383
PM7_Dipole_Debye5.42606
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.039
PM7_LUMO_Energy_ev-0.923
PM7_COSMO_Area_square_ang403.68
PM7_COSMO_Volue_cubic_ang431.77
PM7_Electron_Affinity_ev0.923
PM7_Ionization_Energy_ev9.039
PM7_Energy_Gap_ev8.116
PM7_Global_Hardness_ev4.058
PM7_Global_Softness_ev0.2464268112370626
PM7_Chemical_Potential_ev-4.981
PM7_Electronigativity_ev4.981
PM7_Back_Donation_Energy_ev-1.0145
PM7_Electrophilicity_ev3.0569690734351895
OPENEYE_Namebutyl 4-[(4-imidazol-1-ylphenoxy)methyl]benzoate
SMILESc1cc(ccc1C(=O)OCCCC)COc2ccc(cc2)n3ccnc3
Canonical_SMILESCCCCOC(=O)c1ccc(cc1)COc1ccc(cc1)n1cncc1
InChI1/C21H22N2O3/c1-2-3-14-25-21(24)18-6-4-17(5-7-18)15-26-20-10-8-19(9-11-20)23-13-12-22-16-23/h4-13,16H,2-3,14-15H2,1H3
InChI_3D1S/C21H22N2O3/c1-2-3-14-25-21(24)18-6-4-17(5-7-18)15-26-20-10-8-19(9-11-20)23-13-12-22-16-23/h4-13,16H,2-3,14-15H2,1H3
AuxInfo1/0/N:17,19,20,3,4,1,2,5,6,7,8,9,10,21,18,11,13,12,14,15,16,22,23,24,26,25/E:(4,5)(6,7)(8,9)(10,11)/rA:48nCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;d9;;s1d2;s3d4;s5d6;s7d8;s12;;s13;s17;s19;s20;s9d11;s10s11s14;d16;s15s18;s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-2.1178,8.0567,0;-2.983,6.5529,0;-1.2465,7.5555,0;-2.1117,6.0516,0;-.3691,3.0388,0;1.3659,3.0414,0;-.3706,4.044,0;1.3644,4.0466,0;;-.3065,.9519,0;1.3131,.9519,0;-2.9816,7.5529,0;-1.239,6.5503,0;.4992,2.5426,0;.4961,4.553,0;-4.4985,8.4256,0;-5.3576,3.9242,0;-.3722,6.0517,0;-5.3592,4.9242,0;-5.3607,5.9242,0;-5.3622,6.9242,0;1.0014,0,0;.5007,1.5426,0;-4.5,9.4256,0;.4946,5.553,0;-5.3637,7.9242,0;-2.1193,8.5567,0;-3.416,6.3028,0;-.8146,7.8074,0;-2.1124,5.5516,0;-.8014,2.7875,0;1.7989,2.7915,0;-.8048,4.292,0;1.7977,4.296,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-5.8576,3.9235,0;-4.8576,3.925,0;-5.3569,3.4242,0;-.1229,6.4851,0;-.6216,5.6183,0;-4.8592,4.925,0;-5.8592,4.9235,0;-4.8607,5.925,0;-5.8607,5.9235,0;-4.8622,6.925,0;-5.8622,6.9235,0;
DuplicatesCHEMBL5199749
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199749.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199749.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199749.sdf