CHEMBL5199778 (2542774) |
Formula | C28H30N4 |
MW | 422.57 |
InChIKey | QDNHRDYOFVARFA-UHFFFAOYNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 62 |
Number_Heavy_Atoms | 32 |
Number_Rings | 5 |
Number_Bonds | 66 |
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 | 7.6 |
logP | 7.1568 |
PSA | 35.64 |
MR | 135.58 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 98.4682 |
PM7_Total_Energy_ev | -4588.04444 |
PM7_Electronic_Energy_ev | -42768.12199 |
PM7_Dipole_Debye | 8.49902 |
PM7_Point_Group | C2 |
PM7_HOMO_Energy_ev | -8.109 |
PM7_LUMO_Energy_ev | -0.546 |
PM7_COSMO_Area_square_ang | 462.48 |
PM7_COSMO_Volue_cubic_ang | 543.95 |
PM7_Electron_Affinity_ev | 0.546 |
PM7_Ionization_Energy_ev | 8.109 |
PM7_Energy_Gap_ev | 7.563 |
PM7_Global_Hardness_ev | 3.7815 |
PM7_Global_Softness_ev | 0.2644453259288642 |
PM7_Chemical_Potential_ev | -4.3275 |
PM7_Electronigativity_ev | 4.3275 |
PM7_Back_Donation_Energy_ev | -0.945375 |
PM7_Electrophilicity_ev | 2.4761676913923045 |
OPENEYE_Name | 2,6-bis(m-tolyl)-1,7-dipropyl-imidazo[4,5-f]benzimidazole |
SMILES | c1cc(cc(c1)C)c2nc3cc4c(cc3n2CCC)n(c(n4)c5cccc(c5)C)CCC |
Canonical_SMILES | CCCn1c(nc2c1cc1c(c2)nc(n1CCC)c1cccc(c1)C)c1cccc(c1)C |
InChI | 1/C28H30N4/c1-5-13-31-25-18-26-24(17-23(25)29-27(31)21-11-7-9-19(3)15-21)30-28(32(26)14-6-2)22-12-8-10-20(4)16-22/h7-12,15-18H,5-6,13-14H2,1-4H3 |
InChI_3D | 1S/C28H30N4/c1-5-13-31-25-18-26-24(17-23(25)29-27(31)21-11-7-9-19(3)15-21)30-28(32(26)14-6-2)22-12-8-10-20(4)16-22/h7-12,15-18H,5-6,13-14H2,1-4H3 |
AuxInfo | 1/0/N:23,24,21,22,25,26,1,2,5,6,3,4,27,28,7,8,9,10,13,14,11,12,15,16,17,18,19,20,29,30,31,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;s3d7;s4d8;d5s7;d6s8;d9;s9;d10s15;s10d16;s11;s12;s13;s14;;;s23;s24;s25;s26;s15d19;s16d20;s17s19s27;s18s20s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;/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;-2.509,.8742,0;7.3396,-.875,0;1.5554,-.5054,0;3.2903,-.5011,0;1.5554,.5054,0;3.2903,.4998,0;;4.8306,-.0007,0;-3.0103,1.7394,0;7.8408,-1.7403,0;-.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;-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;-3.443,1.4888,0;-2.5777,1.9901,0;-3.261,2.1721,0;8.2735,-1.4897,0;7.4082,-1.991,0;8.0914,-2.173,0;-.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 | CHEMBL5199778 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199778.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199778.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199778.sdf |