CompChem-Database: details for selected entry

CHEMBL5199650 (2542637)

FormulaC31H34N7O4
MW568.65
InChIKeyYZNLPMQMMOZTNF-UHFFFAOYNA-N
Entry_Date2023-10-01
Net_Charge1
Number_Atoms76
Number_Heavy_Atoms42
Number_Rings6
Number_Bonds81
Rotat_Bonds10
Unbranched_Chain2
Chiral_Centers0
ONatoms11
HB_Donor0
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors11
Lipinski_Violations2
XLogP30
XLogP3.68
logP4.1145
PSA98.34
MR161.325
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol195.42398
PM7_Total_Energy_ev-6740.08334
PM7_Electronic_Energy_ev-66747.30253
PM7_Dipole_Debye6.56308
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.099
PM7_LUMO_Energy_ev-3.413
PM7_COSMO_Area_square_ang573.16
PM7_COSMO_Volue_cubic_ang671.49
PM7_Electron_Affinity_ev3.413
PM7_Ionization_Energy_ev11.099
PM7_Energy_Gap_ev7.686
PM7_Global_Hardness_ev3.843
PM7_Global_Softness_ev0.2602133749674733
PM7_Chemical_Potential_ev-7.256
PM7_Electronigativity_ev7.256
PM7_Back_Donation_Energy_ev-0.96075
PM7_Electrophilicity_ev6.850056726515743
OPENEYE_Name6,7-dimethoxy-2,2-bis[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-3,4-dihydro-1~{H}-isoquinolin-2-ium
SMILESc1cc(ccc1n2cc(nn2)C[N+]3(Cc4cc(c(cc4CC3)OC)OC)Cc5cn(nn5)c6ccc(cc6)OC)OC
Canonical_SMILESCOc1cc2C[N+](CCc2cc1OC)(Cc1nnn(c1)c1ccc(cc1)OC)Cc1nnn(c1)c1ccc(cc1)OC
InChI1/C31H34N7O4/c1-39-28-9-5-26(6-10-28)36-17-24(32-34-36)20-38(14-13-22-15-30(41-3)31(42-4)16-23(22)19-38)21-25-18-37(35-33-25)27-7-11-29(40-2)12-8-27/h5-12,15-18H,13-14,19-21H2,1-4H3/q+1
InChI_3D1S/C31H34N7O4/c1-39-28-9-5-26(6-10-28)36-17-24(32-34-36)20-38(14-13-22-15-30(41-3)31(42-4)16-23(22)19-38)21-25-18-37(35-33-25)27-7-11-29(40-2)12-8-27/h5-12,15-18H,13-14,19-21H2,1-4H3/q+1
AuxInfo1/0/N:26,27,28,29,1,2,3,4,5,6,7,8,23,25,9,10,11,12,24,30,31,13,14,21,22,15,16,17,18,19,20,32,33,34,35,36,37,38,39,40,41,42/E:(1,2)(5,6,7,8)(9,10,11,12)(17,18)(20,21)(24,25)(26,27)(28,29)(32,33)(34,35)(36,37)(39,40)/CRV:38+1/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;;d9;d10s13;s1d2;s3d4;s5d6;s7d8;s9;s10d19;d11;d12;s13;s14;s23;;;;;s21;s22;s21;s22;d32;d33;s11s15s34;s12s16s35;s24s25s30s31;s17s26;s18s27;s19s28;s20s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;/rC:7.1753,4.9544,0;6.2174,6.401,0;8.0207,-1.9434,0;9.2781,-.748,0;8.0134,5.5094,0;7.0556,6.956,0;8.7133,-2.6719,0;9.9707,-1.4765,0;.8707,-.4993,0;.8707,1.5185,0;5.4024,3.8516,0;6.6257,-.3899,0;1.7371,0,0;1.7414,1.0089,0;6.2816,5.403,0;8.3066,-.9851,0;7.9578,6.513,0;9.6918,-2.4422,0;;0,1.0089,0;4.44,3.5802,0;6.1906,.5104,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;9.6866,6.619,0;10.0977,-4.126,0;-.8638,-1.5013,0;-.8705,2.5063,0;4.0927,2.6424,0;5.2067,.6889,0;3.8858,4.4143,0;6.9154,1.2015,0;4.5061,5.2008,0;7.7979,.7279,0;5.4478,4.8509,0;7.6176,-.2604,0;3.4848,1.0014,0;8.7916,7.0651,0;10.3808,-3.1669,0;-.8653,-.5013,0;-.8675,1.5063,0;7.2052,4.4553,0;5.7696,6.6234,0;7.5344,-2.0599,0;9.419,-.2682,0;8.4603,5.285,0;7.0235,7.4549,0;8.5703,-3.151,0;10.4565,-1.3579,0;.8712,-.9993,0;.8707,2.0185,0;5.7942,3.5408,0;6.388,-.8298,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;9.4636,6.1715,0;9.9096,7.0666,0;10.1341,6.396,0;9.6182,-3.9844,0;10.5772,-4.2675,0;9.9561,-4.6055,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;4.5616,2.4687,0;3.6238,2.8161,0;5.1174,.197,0;5.296,1.1809,0;
DuplicatesCHEMBL5199650
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199650.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199650.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199650.sdf