CHEMBL5199746 (2542742) |
Formula | C26H24Cl2N4 |
MW | 463.41 |
InChIKey | YKXDFQRMIFKVQC-UHFFFAOYNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 56 |
Number_Heavy_Atoms | 32 |
Number_Rings | 5 |
Number_Bonds | 60 |
Rotat_Bonds | 6 |
Unbranched_Chain | 3 |
Chiral_Centers | 0 |
ONatoms | 4 |
HB_Donor | 0 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 8.24 |
logP | 7.8468 |
PSA | 35.64 |
MR | 135.668 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 99.63378 |
PM7_Total_Energy_ev | -4794.8167 |
PM7_Electronic_Energy_ev | -42659.25124 |
PM7_Dipole_Debye | 6.71187 |
PM7_Point_Group | C2 |
PM7_HOMO_Energy_ev | -8.352 |
PM7_LUMO_Energy_ev | -0.915 |
PM7_COSMO_Area_square_ang | 463.67 |
PM7_COSMO_Volue_cubic_ang | 544.37 |
PM7_Electron_Affinity_ev | 0.915 |
PM7_Ionization_Energy_ev | 8.352 |
PM7_Energy_Gap_ev | 7.437 |
PM7_Global_Hardness_ev | 3.7185 |
PM7_Global_Softness_ev | 0.26892564205997044 |
PM7_Chemical_Potential_ev | -4.6335 |
PM7_Electronigativity_ev | 4.6335 |
PM7_Back_Donation_Energy_ev | -0.929625 |
PM7_Electrophilicity_ev | 2.8868256353368293 |
OPENEYE_Name | 2,6-bis(3-chlorophenyl)-1,7-dipropyl-imidazo[4,5-f]benzimidazole |
SMILES | c1cc(cc(c1)Cl)c2nc3cc4c(cc3n2CCC)n(c(n4)c5cccc(c5)Cl)CCC |
Canonical_SMILES | CCCn1c(nc2c1cc1c(c2)nc(n1CCC)c1cccc(c1)Cl)c1cccc(c1)Cl |
InChI | 1/C26H24Cl2N4/c1-3-11-31-23-16-24-22(15-21(23)29-25(31)17-7-5-9-19(27)13-17)30-26(32(24)12-4-2)18-8-6-10-20(28)14-18/h5-10,13-16H,3-4,11-12H2,1-2H3 |
InChI_3D | 1S/C26H24Cl2N4/c1-3-11-31-23-16-24-22(15-21(23)29-25(31)17-7-5-9-19(27)13-17)30-26(32(24)12-4-2)18-8-6-10-20(28)14-18/h5-10,13-16H,3-4,11-12H2,1-2H3 |
AuxInfo | 1/0/N:21,22,23,24,1,2,3,4,5,6,25,26,7,8,9,10,11,12,17,18,13,14,15,16,19,20,31,32,27,28,29,30/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;s3d7;s4d8;d9;s9;d10s13;s10d14;d5s7;d6s8;s11;s12;;;s21;s22;s23;s24;s13d19;s14d20;s15s19s25;s16s20s26;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:-2.5013,-.8698,0;7.3319,.8689,0;-1.5012,-.8654,0;6.3319,.8646,0;-3.0052,0,0;7.8358,-.0009,0;-1.5039,.8697,0;6.3344,-.8705,0;2.4229,-1.0029,0;2.4229,1.0075,0;-1,0,0;5.8306,-.0007,0;1.5554,-.5054,0;3.2903,-.5011,0;1.5554,.5054,0;3.2903,.4998,0;-2.509,.8742,0;7.3396,-.875,0;;4.8306,-.0007,0;-.3327,3.671,0;5.1695,3.662,0;-.0237,2.7199,0;4.8605,2.711,0;.2852,1.7689,0;4.5514,1.7599,0;.5941,-.8175,0;4.2421,-.8105,0;.5942,.8178,0;4.2423,.8089,0;-3.0103,1.7394,0;7.8408,-1.7403,0;-2.75,-1.3035,0;7.5807,1.3027,0;-1.2506,-1.298,0;6.0813,1.2972,0;-3.5052,-.0022,0;8.3358,.0013,0;-1.2533,1.3024,0;6.0838,-1.3032,0;2.4238,-1.5029,0;2.4241,1.5075,0;-.8082,3.5165,0;.1428,3.8255,0;-.4872,4.1466,0;4.694,3.8165,0;5.6451,3.5075,0;5.3241,4.1375,0;.4518,2.8744,0;-.4993,2.5655,0;5.336,2.5564,0;4.3849,2.8655,0;.7608,1.9234,0;-.1903,1.6144,0;5.0269,1.6054,0;4.0759,1.9145,0; |
Duplicates | CHEMBL5199746 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199746.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199746.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199746.sdf |