CompChem-Database: details for selected entry

CHEMBL5199838 (2542834)

FormulaC22H19N3O
MW341.41
InChIKeyIZXOGJYHCKXXRF-DVIAZDKANA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms45
Number_Heavy_Atoms26
Number_Rings4
Number_Bonds48
Rotat_Bonds6
Unbranched_Chain3
Chiral_Centers0
ONatoms4
HB_Donor2
HB_Acceptor2
OpenEye_HB_Donors2
OpenEye_HB_Acceptors2
Lipinski_HB_Donors2
Lipinski_HB_Acceptors4
Lipinski_Violations0
XLogP30
XLogP4.01
logP4.5933
PSA57.78
MR103.82
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol55.09247
PM7_Total_Energy_ev-3811.77529
PM7_Electronic_Energy_ev-31077.97954
PM7_Dipole_Debye3.64536
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.958
PM7_LUMO_Energy_ev-0.551
PM7_COSMO_Area_square_ang347.25
PM7_COSMO_Volue_cubic_ang426.3
PM7_Electron_Affinity_ev0.551
PM7_Ionization_Energy_ev8.958
PM7_Energy_Gap_ev8.407
PM7_Global_Hardness_ev4.2035
PM7_Global_Softness_ev0.23789699060306888
PM7_Chemical_Potential_ev-4.7545
PM7_Electronigativity_ev4.7545
PM7_Back_Donation_Energy_ev-1.050875
PM7_Electrophilicity_ev2.688862882122041
OPENEYE_Name~{N}-[2-[3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]benzamide
SMILESc1ccc(cc1)C(=O)NCCc2cccc(c2)c3cc4cc[nH]c4nc3
Canonical_SMILESO=C(c1ccccc1)NCCc1cccc(c1)c1cnc2c(c1)cc[nH]2
InChI1/C22H19N3O/c26-22(17-6-2-1-3-7-17)24-11-9-16-5-4-8-18(13-16)20-14-19-10-12-23-21(19)25-15-20/h1-8,10,12-15H,9,11H2,(H,23,25)(H,24,26)/f/h23-24H
InChI_3D1S/C22H19N3O/c26-22(17-6-2-1-3-7-17)24-11-9-16-5-4-8-18(13-16)20-14-19-10-12-23-21(19)25-15-20/h1-8,10,12-15H,9,11H2,(H,23,25)(H,24,26)
AuxInfo1/1/N:1,2,3,4,8,6,7,5,21,9,22,13,11,10,12,18,17,15,14,16,19,20,24,25,23,26/E:(2,3)(6,7)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;;;d9;s9d10;s5d11;s10d12s15;d6s7;d8s11;s14;s17;s18;s21;s12d19;s13s19;s20s22;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s24;s25;/rC:-2.636,9.5189,0;-1.7663,9.0252,0;-3.5013,9.0177,0;-2.6025,1.4957,0;-1.7328,1.002,0;-1.7619,8.02,0;-3.4969,8.0125,0;-2.6068,2.5009,0;2.6938,1.3168,0;.868,1.5137,0;-.8719,2.5085,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-2.6272,7.5086,0;-1.7416,3.0124,0;1.736,-.0013,0;-2.6228,6.5086,0;-1.7459,4.0124,0;-1.7503,5.0124,0;.868,-.4979,0;2.6938,-.3126,0;-1.7547,6.0124,0;-3.4867,6.0048,0;-2.6382,10.0189,0;-1.3348,9.2777,0;-3.935,9.2664,0;-3.034,1.2432,0;-1.7306,.502,0;-1.3271,7.7732,0;-3.9296,7.7619,0;-3.0417,2.7477,0;2.8483,1.7923,0;.868,2.0137,0;-.4392,2.7591,0;-.4327,-.2506,0;3.7858,.5022,0;-2.2459,4.0102,0;-1.2459,4.0146,0;-2.2503,5.0102,0;-1.2503,5.0145,0;2.8483,-.7881,0;-1.3227,6.2642,0;
DuplicatesCHEMBL5199838
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199838.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199838.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199838.sdf