CompChem-Database: details for selected entry

CHEMBL5199908 (2542901)

FormulaC35H24N2O5
MW552.59
InChIKeyQTIGLQOPGVHYBV-ACIDLTHQNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms66
Number_Heavy_Atoms42
Number_Rings6
Number_Bonds71
Rotat_Bonds9
Unbranched_Chain2
Chiral_Centers0
ONatoms7
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors7
Lipinski_Violations2
XLogP30
XLogP6.43
logP6.9021
PSA96.69
MR162.931
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-20.62236
PM7_Total_Energy_ev-6469.34495
PM7_Electronic_Energy_ev-56529.28735
PM7_Dipole_Debye8.47921
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.873
PM7_LUMO_Energy_ev-1.619
PM7_COSMO_Area_square_ang561.55
PM7_COSMO_Volue_cubic_ang648.39
PM7_Electron_Affinity_ev1.619
PM7_Ionization_Energy_ev8.873
PM7_Energy_Gap_ev7.254
PM7_Global_Hardness_ev3.627
PM7_Global_Softness_ev0.27570995312930796
PM7_Chemical_Potential_ev-5.246
PM7_Electronigativity_ev5.246
PM7_Back_Donation_Energy_ev-0.90675
PM7_Electrophilicity_ev3.793840088227185
OPENEYE_Name4-[(1,3-dioxoisoindolin-2-yl)methyl]-~{N}-[4-[(~{E})-3-[2-(2-furyl)phenyl]prop-2-enoyl]phenyl]benzamide
SMILESc1ccc(c(c1)c2ccco2)C=CC(=O)c3ccc(cc3)NC(=O)c4ccc(cc4)CN5C(=O)c6ccccc6C5=O
Canonical_SMILESO=C(c1ccc(cc1)CN1C(=O)c2c(C1=O)cccc2)Nc1ccc(cc1)C(=O)/C=C/c1ccccc1c1ccco1
InChI1/C35H24N2O5/c38-31(20-17-24-6-1-2-7-28(24)32-10-5-21-42-32)25-15-18-27(19-16-25)36-33(39)26-13-11-23(12-14-26)22-37-34(40)29-8-3-4-9-30(29)35(37)41/h1-21H,22H2,(H,36,39)/f/h36H
InChI_3D1S/C35H24N2O5/c38-31(20-17-24-6-1-2-7-28(24)32-10-5-21-42-32)25-15-18-27(19-16-25)36-33(39)26-13-11-23(12-14-26)22-37-34(40)29-8-3-4-9-30(29)35(37)41/h1-21H,22H2,(H,36,39)/b20-17+
AuxInfo1/1/N:4,1,2,3,5,9,6,7,8,18,14,15,10,11,12,13,31,16,17,32,19,35,26,25,23,24,27,20,21,22,33,28,34,29,30,37,36,40,41,38,39,42/E:(3,4)(8,9)(11,12)(13,14)(15,16)(18,19)(29,30)(34,35)(40,41)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;s1;s2;s3;s4;;;;;d10;s11;d12;s13;s5;d5;d6;d7;d8s21;s12d13;s10d11;d9s20;s14d15;s16d17;d18s20;s21;s22;s25;w31;s23s32;s24;s26;s29s30s35;s27s34;d29;d30;d33;d34;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s31;s32;s35;s35;s37;/rC:15.812,-3.11,0;;0,-1.0058,0;14.8119,-3.1129,0;16.6557,1.0753,0;16.3144,-2.2453,0;.868,.5079,0;.868,-1.5037,0;14.3093,-2.2424,0;6.7988,-1.3709,0;6.7986,.3641,0;11.3091,-.5046,0;11.309,1.2304,0;5.7936,-1.371,0;5.7934,.364,0;10.3039,-.5047,0;10.3038,1.2303,0;15.9105,.4063,0;17.5196,.5718,0;15.8118,-1.3748,0;1.736,0,0;1.736,-1.0071,0;11.8066,.3629,0;7.2962,-.5034,0;14.8067,-1.369,0;5.2858,-.5035,0;9.7961,.3628,0;16.3143,-.5102,0;2.6938,.311,0;2.6938,-1.3184,0;14.3066,-.503,0;13.3066,-.503,0;12.8066,.363,0;8.2962,-.5033,0;4.2858,-.5035,0;3.2858,-.5036,0;8.7961,.3627,0;3.0029,1.262,0;3.0028,-2.2695,0;13.3065,1.229,0;8.7963,-1.3693,0;17.3136,-.4071,0;16.062,-3.5429,0;-.4337,.2487,0;-.4327,-1.2564,0;14.5626,-3.5463,0;16.6049,1.5727,0;16.8144,-2.246,0;.868,1.0079,0;.8677,-2.0037,0;13.8093,-2.2439,0;7.0494,-1.8035,0;7.0493,.7968,0;11.5598,-.9372,0;11.5596,1.6631,0;5.5449,-1.8047,0;5.5447,.7978,0;10.0552,-.9384,0;10.0551,1.6641,0;15.4217,.5116,0;17.9766,.7747,0;14.5566,-.0699,0;13.0566,-.936,0;4.2858,-1.0035,0;4.2858,-.0035,0;8.5461,.7957,0;
DuplicatesCHEMBL5199908
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199908.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199908.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199908.sdf