CompChem-Database: details for selected entry

CHEMBL100131 (137)

FormulaC21H17NO3
MW331.37
InChIKeyVRPKKFDTLZOGSE-MPIMZMORNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms42
Number_Heavy_Atoms25
Number_Rings4
Number_Bonds45
Rotat_Bonds4
Unbranched_Chain1
Chiral_Centers0
ONatoms4
HB_Donor2
HB_Acceptor2
OpenEye_HB_Donors2
OpenEye_HB_Acceptors1
Lipinski_HB_Donors2
Lipinski_HB_Acceptors4
Lipinski_Violations0
XLogP30
XLogP4.12
logP5.4099
PSA66.23
MR98.328
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-40.52986
PM7_Total_Energy_ev-3880.21838
PM7_Electronic_Energy_ev-27758.49162
PM7_Dipole_Debye3.39844
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.44
PM7_LUMO_Energy_ev-1.092
PM7_COSMO_Area_square_ang361.44
PM7_COSMO_Volue_cubic_ang392.31
PM7_Electron_Affinity_ev1.092
PM7_Ionization_Energy_ev8.44
PM7_Energy_Gap_ev7.348
PM7_Global_Hardness_ev3.674
PM7_Global_Softness_ev0.2721829069134458
PM7_Chemical_Potential_ev-4.766
PM7_Electronigativity_ev4.766
PM7_Back_Donation_Energy_ev-0.9185
PM7_Electrophilicity_ev3.0912841589548177
OPENEYE_Name4-[5-(5,7-dimethylbenzofuran-2-yl)-1~{H}-pyrrol-2-yl]benzoic acid
SMILESc1cc(ccc1c2ccc([nH]2)c3cc4cc(cc(c4o3)C)C)C(=O)O
Canonical_SMILESCc1cc2cc(oc2c(c1)C)c1ccc([nH]1)c1ccc(cc1)C(=O)O
InChI1/C21H17NO3/c1-12-9-13(2)20-16(10-12)11-19(25-20)18-8-7-17(22-18)14-3-5-15(6-4-14)21(23)24/h3-11,22H,1-2H3,(H,23,24)/f/h23H
InChI_3D1S/C21H17NO3/c1-12-9-13(2)20-16(10-12)11-19(25-20)18-8-7-17(22-18)14-3-5-15(6-4-14)21(23)24/h3-11,22H,1-2H3,(H,23,24)
AuxInfo1/1/N:20,21,1,2,3,4,5,6,9,7,8,13,14,11,12,10,16,17,18,15,19,22,23,25,24/E:(3,4)(5,6)(23,24)/F:20,21,1,2,3,4,5,6,9,7,8,13,14,11,12,10,16,17,18,15,19,22,25,23,24/E:(3,4)(5,6)/rA:42nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;;;d7s8;s1d2;s3d4;s7d9;s9;s10d14;d5s11;d6;d8s17;s12;s13;s14;s16s17;d19;s15s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s25;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;-2.9548,.899,0;-2.4193,2.5493,0;;1.0015,0,0;4.2577,2.9549,0;2.5774,2.2169,0;5.5461,1.7912,0;3.5845,2.2153,0;-1.2577,1.2604,0;-3.1699,1.8809,0;5.2367,2.7482,0;4.8765,1.0408,0;3.8943,1.2572,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;-4.1211,2.1895,0;6.4077,4.0487,0;5.1841,.0893,0;.5008,1.5426,0;-4.3294,3.1676,0;3.0787,.6665,0;-4.864,1.5201,0;-1.8938,.0999,0;-1.0912,2.5733,0;-3.3252,.5632,0;-2.522,3.0387,0;-.2944,-.4041,0;1.2949,-.4049,0;4.1041,3.4307,0;2.2841,2.6218,0;6.0354,1.688,0;6.0362,4.3833,0;6.7793,3.7141,0;6.7423,4.4203,0;5.6599,.2431,0;4.7084,-.0645,0;5.3379,-.3864,0;.5,2.0426,0;-5.3396,1.6744,0;
DuplicatesCHEMBL100131
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100131.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100131.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100131.sdf