CHEMBL5199653_p0_t0 (2542640) |
Formula | C29H29N5O3 |
MW | 495.58 |
InChIKey | KRWARMXJIVFVEI-OKPOJWAQNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 66 |
Number_Heavy_Atoms | 37 |
Number_Rings | 5 |
Number_Bonds | 70 |
Rotat_Bonds | 10 |
Unbranched_Chain | 3 |
Chiral_Centers | 0 |
ONatoms | 8 |
HB_Donor | 3 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 4 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 8 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.35 |
logP | 3.4176 |
PSA | 114.64 |
MR | 148.051 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -10.77836 |
PM7_Total_Energy_ev | -5769.56185 |
PM7_Electronic_Energy_ev | -55935.00795 |
PM7_Dipole_Debye | 8.61918 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.166 |
PM7_LUMO_Energy_ev | -0.502 |
PM7_COSMO_Area_square_ang | 488.46 |
PM7_COSMO_Volue_cubic_ang | 610.2 |
PM7_Electron_Affinity_ev | 0.502 |
PM7_Ionization_Energy_ev | 8.166 |
PM7_Energy_Gap_ev | 7.664 |
PM7_Global_Hardness_ev | 3.832 |
PM7_Global_Softness_ev | 0.2609603340292276 |
PM7_Chemical_Potential_ev | -4.334 |
PM7_Electronigativity_ev | 4.334 |
PM7_Back_Donation_Energy_ev | -0.958 |
PM7_Electrophilicity_ev | 2.450881524008351 |
OPENEYE_Name | ~{N}-(2-aminophenyl)-4-[[5-hydroxy-7-oxo-6-(3-phenylpropyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]methyl]benzamide |
SMILES | c1ccc(cc1)CCCC2=C(N3C(=NCC3)N(C2=O)Cc4ccc(cc4)C(=O)Nc5ccccc5N)O |
Canonical_SMILES | O=C(c1ccc(cc1)Cn1c(=O)c(CCCc2ccccc2)c(n2c1=NCC2)O)Nc1ccccc1N |
InChI | 1/C29H29N5O3/c30-24-11-4-5-12-25(24)32-26(35)22-15-13-21(14-16-22)19-34-28(37)23(27(36)33-18-17-31-29(33)34)10-6-9-20-7-2-1-3-8-20/h1-5,7-8,11-16,36H,6,9-10,17-19,30H2,(H,32,35)/f/h32H |
InChI_3D | 1S/C29H29N5O3/c30-24-11-4-5-12-25(24)32-26(35)22-15-13-21(14-16-22)19-34-28(37)23(27(36)33-18-17-31-29(33)34)10-6-9-20-7-2-1-3-8-20/h1-5,7-8,11-16,36H,6,9-10,17-19,30H2,(H,32,35) |
AuxInfo | 1/1/N:1,2,3,4,5,29,8,9,26,28,12,13,10,11,6,7,24,25,27,15,16,14,19,17,18,23,20,21,22,33,30,34,31,32,36,37,35/E:(2,3)(7,8)(13,14)(15,16)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;d6;s7;s4;s5;s6d7;d8s9;s10d11;d12;d13s17;;d19;s19;;s14;;s24;s15;s16;s19;s26s28;d22s24;s20s22s25;s21s22s27;s17;s18s23;d21;d23;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s33;s33;s34;s37;/rC:-5.2139,2.99,0;-4.3508,3.4951,0;-5.2139,1.99,0;1.7292,-10.025,0;.862,-9.527,0;-.0015,-5.0161,0;1.7335,-5.0171,0;-3.4788,2.995,0;-4.3419,1.4899,0;-.0009,-4.0109,0;1.7341,-4.0119,0;2.597,-9.528,0;.8626,-8.5218,0;.8657,-5.5141,0;-3.4699,1.9899,0;.8669,-3.5037,0;2.5976,-8.5228,0;1.7304,-8.0146,0;;.868,.5079,0;0,-1.0058,0;1.736,-1.0071,0;.8652,-6.5141,0;3.2858,-.5036,0;2.6938,.311,0;-2.6024,1.4924,0;.8674,-2.5037,0;-.8675,.4975,0;-1.735,.995,0;2.6938,-1.3184,0;1.736,0,0;.868,-1.5037,0;3.4653,-8.0258,0;1.7309,-7.0146,0;-.8653,-1.507,0;-.0011,-7.0136,0;.868,1.5079,0;-5.6476,3.2388,0;-4.3529,3.9951,0;-5.6465,1.7394,0;1.7289,-10.525,0;.4292,-9.7774,0;-.4343,-5.2665,0;2.166,-5.268,0;-3.0472,3.2475,0;-4.3419,.9899,0;-.4345,-3.7619,0;2.168,-3.7634,0;3.0295,-9.7788,0;.429,-8.2728,0;3.6573,-.169,0;3.6574,-.8382,0;2.4905,.7678,0;3.1268,.561,0;-2.3537,1.9262,0;-2.8512,1.0587,0;1.3674,-2.504,0;.3674,-2.5034,0;-1.1162,.0637,0;-.6187,.9312,0;-1.4862,1.4287,0;-1.9837,.5612,0;3.4671,-7.5258,0;3.8975,-8.2773,0;2.1641,-6.7648,0;.435,1.7579,0; |
Duplicates | CHEMBL5199653_p0_t0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199653_p0_t0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199653_p0_t0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199653_p0_t0.sdf |