CompChem-Database: details for selected entry

CHEMBL100426 (449)

FormulaC28H20ClN5O2
MW493.95
InChIKeyQESVVQLGDLITOU-OKPOJWAQNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms56
Number_Heavy_Atoms36
Number_Rings6
Number_Bonds61
Rotat_Bonds6
Unbranched_Chain1
Chiral_Centers0
ONatoms7
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors7
Lipinski_Violations1
XLogP30
XLogP6.46
logP6.2086
PSA85.32
MR138.977
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol121.87897
PM7_Total_Energy_ev-5493.76416
PM7_Electronic_Energy_ev-50624.22326
PM7_Dipole_Debye4.32724
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.288
PM7_LUMO_Energy_ev-1.297
PM7_COSMO_Area_square_ang469.18
PM7_COSMO_Volue_cubic_ang556.73
PM7_Electron_Affinity_ev1.297
PM7_Ionization_Energy_ev9.288
PM7_Energy_Gap_ev7.991
PM7_Global_Hardness_ev3.9955
PM7_Global_Softness_ev0.25028156676260793
PM7_Chemical_Potential_ev-5.2925
PM7_Electronigativity_ev5.2925
PM7_Back_Donation_Energy_ev-0.998875
PM7_Electrophilicity_ev3.50526295207108
OPENEYE_Name~{N}-[9-chloro-2-(2-furyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-2,2-diphenyl-propanamide
SMILESc1ccc(cc1)C(c2ccccc2)(C(=O)Nc3nc4ccc(cc4c5n3nc(n5)c6ccco6)Cl)C
Canonical_SMILESClc1ccc2c(c1)c1nc(nn1c(n2)NC(=O)C(c1ccccc1)(c1ccccc1)C)c1ccco1
InChI1/C28H20ClN5O2/c1-28(18-9-4-2-5-10-18,19-11-6-3-7-12-19)26(35)32-27-30-22-15-14-20(29)17-21(22)25-31-24(33-34(25)27)23-13-8-16-36-23/h2-17H,1H3,(H,30,32,35)/f/h32H
InChI_3D1S/C28H20ClN5O2/c1-28(18-9-4-2-5-10-18,19-11-6-3-7-12-19)26(35)32-27-30-22-15-14-20(29)17-21(22)25-31-24(33-34(25)27)23-13-8-16-36-23/h2-17H,1H3,(H,30,32,35)
AuxInfo1/1/N:27,1,2,3,4,5,6,7,8,9,10,11,14,13,12,16,15,18,19,21,17,20,22,23,24,26,25,28,36,31,29,33,30,32,34,35/E:(2,3)(4,5,6,7)(9,10,11,12)(18,19)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;;d12;s7;;d7;s15;d8s9;d10s11;s12d17;s13d15;d14;s22;s17;;;;s18s19s26s27;s23d24;d23;s20d25;s24s25s30;s25s26;d26;s16s22;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s27;s33;/rC:4.1939,-3.7542,0;7.9522,2.7603,0;3.6911,-2.8897,0;5.194,-3.7567,0;8.455,1.8959,0;6.9521,2.7629,0;4.6617,5.0498,0;4.1934,-2.019,0;5.6963,-2.886,0;7.9527,1.0252,0;6.4498,1.8922,0;.8679,-.4978,0;;3.9163,4.381,0;.8679,1.5134,0;5.5255,4.546,0;1.7358,1.0056,0;5.1985,-2.0128,0;6.9475,1.0189,0;1.7371,0,0;0,1.0056,0;4.3198,3.4643,0;3.817,2.5999,0;2.6012,1.5124,0;3.4748,.0022,0;5.2069,.0028,0;6.9392,-.9966,0;6.073,-.4969,0;2.814,2.4976,0;4.224,1.6775,0;2.6038,-.4989,0;3.4726,1.0054,0;4.341,-.4975,0;5.2065,1.0028,0;5.3191,3.5671,0;-.8675,1.5031,0;3.9441,-4.1873,0;8.202,3.1934,0;3.1911,-2.8906,0;5.4435,-4.19,0;8.955,1.8968,0;6.7026,3.1962,0;4.611,5.5472,0;3.942,-1.5868,0;6.1963,-2.8873,0;8.2041,.593,0;5.9498,1.8935,0;.8677,-.9978,0;-.4327,-.2506,0;3.4275,4.4864,0;.8679,2.0134,0;5.9825,4.7487,0;7.1891,-.5636,0;6.6894,-1.4297,0;7.3723,-1.2465,0;4.3412,-.9975,0;
DuplicatesCHEMBL100426
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100426.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100426.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100426.sdf