CHEMBL5198838_p0 (2541779) |
Formula | C28H24ClF3N6O |
MW | 552.99 |
InChIKey | AADXSEVDTNPICQ-CSKMVECVNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 63 |
Number_Heavy_Atoms | 39 |
Number_Rings | 5 |
Number_Bonds | 67 |
Rotat_Bonds | 5 |
Unbranched_Chain | 2 |
Chiral_Centers | 1 |
ONatoms | 7 |
HB_Donor | 2 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 2 |
XLogP3 | 0 |
XLogP | 6.14 |
logP | 6.1278 |
PSA | 88.55 |
MR | 146.758 |
ABS | 0.17 |
Solubility | insoluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -14.93802 |
PM7_Total_Energy_ev | -6837.14275 |
PM7_Electronic_Energy_ev | -59616.40472 |
PM7_Dipole_Debye | 1.79271 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.741 |
PM7_LUMO_Energy_ev | -1.17 |
PM7_COSMO_Area_square_ang | 521.9 |
PM7_COSMO_Volue_cubic_ang | 624.64 |
PM7_Electron_Affinity_ev | 1.17 |
PM7_Ionization_Energy_ev | 8.741 |
PM7_Energy_Gap_ev | 7.571 |
PM7_Global_Hardness_ev | 3.7855 |
PM7_Global_Softness_ev | 0.2641658961828028 |
PM7_Chemical_Potential_ev | -4.9555 |
PM7_Electronigativity_ev | 4.9555 |
PM7_Back_Donation_Energy_ev | -0.946375 |
PM7_Electrophilicity_ev | 3.2435583476423195 |
OPENEYE_Name | 3-[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 |
SMILES | C(#Cc1cnc2n1nc(cc2)N3CCCC(C3)N)c4cccc(c4C)C(=O)Nc5cc(cc(c5)Cl)C(F)(F)F |
Canonical_SMILES | N[C@H]1CCCN(C1)c1ccc2n(n1)c(C#Cc1cccc(c1C)C(=O)Nc1cc(Cl)cc(c1)C(F)(F)F)cn2 |
InChI | 1/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_3D | 1S/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 |
AuxInfo | 1/1/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; |
Duplicates | CHEMBL5198838_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 |