CHEMBL5199776 (2542773) |
Formula | C28H23N7O2 |
MW | 489.54 |
InChIKey | GHEHIBFXKDMDHV-WWXRYIHZNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 60 |
Number_Heavy_Atoms | 37 |
Number_Rings | 5 |
Number_Bonds | 64 |
Rotat_Bonds | 8 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 9 |
HB_Donor | 4 |
HB_Acceptor | 5 |
OpenEye_HB_Donors | 5 |
OpenEye_HB_Acceptors | 5 |
Lipinski_HB_Donors | 4 |
Lipinski_HB_Acceptors | 9 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.62 |
logP | 5.9638 |
PSA | 134.92 |
MR | 144.676 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 73.57233 |
PM7_Total_Energy_ev | -5642.66034 |
PM7_Electronic_Energy_ev | -48394.28748 |
PM7_Dipole_Debye | 3.81337 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.207 |
PM7_LUMO_Energy_ev | -1.542 |
PM7_COSMO_Area_square_ang | 505.93 |
PM7_COSMO_Volue_cubic_ang | 558.79 |
PM7_Electron_Affinity_ev | 1.542 |
PM7_Ionization_Energy_ev | 8.207 |
PM7_Energy_Gap_ev | 6.665 |
PM7_Global_Hardness_ev | 3.3325 |
PM7_Global_Softness_ev | 0.30007501875468867 |
PM7_Chemical_Potential_ev | -4.8745 |
PM7_Electronigativity_ev | 4.8745 |
PM7_Back_Donation_Energy_ev | -0.833125 |
PM7_Electrophilicity_ev | 3.565003788447112 |
OPENEYE_Name | ~{N}-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methyl-phenyl]quinoline-5-carboxamide |
SMILES | c1cc(c2cccnc2c1)C(=O)Nc3ccc(c(c3)C(=O)Nc4cnc(nc4)Nc5cccc(c5)N)C |
Canonical_SMILES | Nc1cccc(c1)Nc1ncc(cn1)NC(=O)c1cc(ccc1C)NC(=O)c1cccc2c1cccn2 |
InChI | 1/C28H23N7O2/c1-17-10-11-20(33-26(36)23-7-3-9-25-22(23)8-4-12-30-25)14-24(17)27(37)34-21-15-31-28(32-16-21)35-19-6-2-5-18(29)13-19/h2-16H,29H2,1H3,(H,33,36)(H,34,37)(H,31,32,35)/f/h33-35H |
InChI_3D | 1S/C28H23N7O2/c1-17-10-11-20(33-26(36)23-7-3-9-25-22(23)8-4-12-30-25)14-24(17)27(37)34-21-15-31-28(32-16-21)35-19-6-2-5-18(29)13-19/h2-16H,29H2,1H3,(H,33,36)(H,34,37)(H,31,32,35) |
AuxInfo | 1/1/N:28,2,1,3,8,9,5,4,7,6,10,13,12,11,14,15,19,22,23,21,24,16,17,18,20,26,27,25,32,29,30,31,34,35,33,36,37/E:(15,16)(31,32)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;;s1;d2;s2;d6;;;s3;;;s4;s5d16;s11;s6d18;d7s16;s10d11;s8d12;d9s12;d14s15;;s17;s18;s19;d13s20;s14d25;d15s25;s22;s23s25;s21s26;s24s27;d26;d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s28;s28;s28;s32;s32;s33;s34;s35;/rC:0,1.0089,0;-3.4345,-9.7882,0;3.4805,-.0073,0;2.6039,-.5053,0;;2.6093,-5.2603,0;.8707,1.5185,0;-4.2986,-10.2916,0;-3.4413,-8.783,0;2.6082,-4.2551,0;.8732,-4.257,0;-5.1763,-8.7948,0;3.4848,1.0014,0;-2.5949,-5.2696,0;-1.7213,-6.7687,0;1.7371,0,0;.8707,-.4993,0;.8743,-5.2622,0;1.7424,-5.7588,0;1.7414,1.0089,0;1.7402,-3.7484,0;-5.1694,-9.8,0;-4.3122,-8.2812,0;-1.7225,-5.7687,0;-3.4564,-6.7754,0;.8726,-2.2493,0;.0096,-5.7644,0;1.7434,-6.7588,0;2.6125,1.5125,0;-3.4661,-5.7704,0;-2.584,-7.2745,0;-6.0313,-10.3071,0;-4.319,-7.2812,0;1.7391,-2.7484,0;-.8577,-5.2666,0;.0071,-2.7502,0;.0121,-6.7644,0;-.4338,1.2576,0;-3.0001,-10.0359,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4326,-.2506,0;3.0422,-5.5105,0;.8707,2.0185,0;-4.2952,-10.7915,0;-3.0093,-8.5313,0;3.0417,-4.006,0;.4392,-4.0087,0;-5.6117,-8.549,0;3.9191,1.2491,0;-2.5954,-4.7696,0;-1.2874,-7.017,0;1.2434,-6.7593,0;2.2434,-6.7582,0;1.744,-7.2588,0;-6.4664,-10.0607,0;-6.0272,-10.8071,0;-4.7537,-7.0342,0;2.1719,-2.4979,0;-.859,-4.7666,0; |
Duplicates | CHEMBL5199776 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199776.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199776.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199776.sdf |