CompChem-Database: details for selected entry

CHEMBL5198838_p0 (2541779)

FormulaC28H24ClF3N6O
MW552.99
InChIKeyAADXSEVDTNPICQ-CSKMVECVNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms63
Number_Heavy_Atoms39
Number_Rings5
Number_Bonds67
Rotat_Bonds5
Unbranched_Chain2
Chiral_Centers1
ONatoms7
HB_Donor2
HB_Acceptor3
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors7
Lipinski_Violations2
XLogP30
XLogP6.14
logP6.1278
PSA88.55
MR146.758
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-14.93802
PM7_Total_Energy_ev-6837.14275
PM7_Electronic_Energy_ev-59616.40472
PM7_Dipole_Debye1.79271
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.741
PM7_LUMO_Energy_ev-1.17
PM7_COSMO_Area_square_ang521.9
PM7_COSMO_Volue_cubic_ang624.64
PM7_Electron_Affinity_ev1.17
PM7_Ionization_Energy_ev8.741
PM7_Energy_Gap_ev7.571
PM7_Global_Hardness_ev3.7855
PM7_Global_Softness_ev0.2641658961828028
PM7_Chemical_Potential_ev-4.9555
PM7_Electronigativity_ev4.9555
PM7_Back_Donation_Energy_ev-0.946375
PM7_Electrophilicity_ev3.2435583476423195
OPENEYE_Name3-[2-[6-[(1~{S},3~{S})-3-amino-1-piperidyl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-~{N}-[3-chloro-5-(trifluoromethyl)phenyl]-2-methyl-benzamide
SMILESC(#Cc1cnc2n1nc(cc2)N3CCCC(C3)N)c4cccc(c4C)C(=O)Nc5cc(cc(c5)Cl)C(F)(F)F
Canonical_SMILESN[C@H]1CCCN(C1)c1ccc2n(n1)c(C#Cc1cccc(c1C)C(=O)Nc1cc(Cl)cc(c1)C(F)(F)F)cn2
InChI1/C28H24ClF3N6O/c1-17-18(4-2-6-24(17)27(39)35-22-13-19(28(30,31)32)12-20(29)14-22)7-8-23-15-34-25-9-10-26(36-38(23)25)37-11-3-5-21(33)16-37/h2,4,6,9-10,12-15,21H,3,5,11,16,33H2,1H3,(H,35,39)/f/h35H
InChI_3D1S/C28H24ClF3N6O/c1-17-18(4-2-6-24(17)27(39)35-22-13-19(28(30,31)32)12-20(29)14-22)7-8-23-15-34-25-9-10-26(36-38(23)25)37-11-3-5-21(33)16-37/h2,4,6,9-10,12-15,21H,3,5,11,16,33H2,1H3,(H,35,39)/t21-/m0/s1
AuxInfo1/1/N:27,3,22,4,23,5,1,2,18,19,24,7,6,8,9,25,14,10,13,16,26,15,11,12,17,20,21,28,39,36,37,38,33,29,34,30,32,31,35/E:(30,31,32)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFClHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;;;s1s4;s2d9;d5;d6s7;d10s12;s6d8;d7s8;;s17;d18;s19;s12;;s22;s22;;s23s25;s14;s13;s9d17;d20;s11s17s30;s20s24s25;s26;s15s21;d21;s28;s28;s28;s16;s3;s4;s5;s6;s7;s8;s9;s18;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s33;s33;s34;/rC:3.3117,-3.2205,0;3.0028,-2.2695,0;3.4865,-6.581,0;3.1776,-5.6299,0;4.4635,-6.7947,0;7.7002,-8.3825,0;9.3543,-7.8585,0;8.0736,-6.688,0;3.2858,-.5036,0;3.8524,-4.8849,0;2.6938,-1.3184,0;5.1383,-6.0497,0;8.6762,-8.6005,0;4.8362,-5.091,0;7.3954,-7.4301,0;9.0564,-6.8985,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;6.1152,-6.2634,0;-2.6093,-1.5146,0;-2.605,-2.5147,0;-1.7395,-1.0108,0;-.8698,-2.5121,0;-1.7397,-3.016,0;5.5076,-4.3499,0;8.9768,-9.5543,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;-.8653,-1.507,0;-2.8653,-4.3559,0;6.4186,-7.2163,0;6.7887,-5.5243,0;8.023,-9.8548,0;9.9305,-9.2537,0;9.2773,-10.508,0;9.731,-6.1603,0;3.1508,-6.9516,0;2.6887,-5.5252,0;4.6159,-7.2709,0;7.3629,-8.7516,0;9.8423,-7.9675,0;7.9212,-6.2118,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;-3.1014,-1.6031,0;-2.7814,-1.0452,0;-2.7758,-2.9846,0;-3.0976,-2.429,0;-2.0621,-.6289,0;-1.4201,-.6261,0;-.3772,-2.4266,0;-.6991,-2.9821,0;-1.4181,-3.3989,0;5.137,-4.0142,0;5.8781,-4.6856,0;5.8433,-3.9793,0;-2.6945,-4.8259,0;-3.3576,-4.2689,0;6.0818,-7.5859,0;
DuplicatesCHEMBL5198838_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198838_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198838_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198838_p0.sdf