CHEMBL5199791_p0 (2542784) |
Formula | C25H28Cl2N4O |
MW | 471.43 |
InChIKey | XBYRMAHUVNFGLD-UHFFFAOYNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 60 |
Number_Heavy_Atoms | 32 |
Number_Rings | 4 |
Number_Bonds | 63 |
Rotat_Bonds | 8 |
Unbranched_Chain | 4 |
Chiral_Centers | 1 |
ONatoms | 5 |
HB_Donor | 0 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 5.41 |
logP | 5.6487 |
PSA | 41.37 |
MR | 138.171 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 17.99723 |
PM7_Total_Energy_ev | -5022.02264 |
PM7_Electronic_Energy_ev | -46689.9715 |
PM7_Dipole_Debye | 4.37018 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.176 |
PM7_LUMO_Energy_ev | -0.655 |
PM7_COSMO_Area_square_ang | 467.29 |
PM7_COSMO_Volue_cubic_ang | 565.34 |
PM7_Electron_Affinity_ev | 0.655 |
PM7_Ionization_Energy_ev | 9.176 |
PM7_Energy_Gap_ev | 8.521 |
PM7_Global_Hardness_ev | 4.2605 |
PM7_Global_Softness_ev | 0.23471423541837813 |
PM7_Chemical_Potential_ev | -4.9155 |
PM7_Electronigativity_ev | 4.9155 |
PM7_Back_Donation_Energy_ev | -1.065125 |
PM7_Electrophilicity_ev | 2.8355991374251848 |
OPENEYE_Name | (4~{S},5~{S})-5-butyl-1-(3-chlorophenyl)-4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]piperazin-2-one |
SMILES | c1cc(cc(c1)Cl)N2C(=O)CN(C(C2)CCCC)Cc3cncn3Cc4ccc(cc4)Cl |
Canonical_SMILES | CCCC[C@H]1CN(C(=O)CN1Cc1cncn1Cc1ccc(cc1)Cl)c1cccc(c1)Cl |
InChI | 1/C25H28Cl2N4O/c1-2-3-6-23-16-31(22-7-4-5-21(27)12-22)25(32)17-29(23)15-24-13-28-18-30(24)14-19-8-10-20(26)11-9-19/h4-5,7-13,18,23H,2-3,6,14-17H2,1H3 |
InChI_3D | 1S/C25H28Cl2N4O/c1-2-3-6-23-16-31(22-7-4-5-21(27)12-22)25(32)17-29(23)15-24-13-28-18-30(24)14-19-8-10-20(26)11-9-19/h4-5,7-13,18,23H,2-3,6,14-17H2,1H3/t23-/m0/s1 |
AuxInfo | 1/0/N:20,24,25,1,5,23,4,2,3,6,7,8,9,21,22,18,17,10,11,13,14,12,19,15,16,31,32,26,29,27,28,30/E:(8,9)(10,11)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;;;s2d3;s4d8;s6d7;d5s8;d9;;s16;;s18;;s11;s15;s19;s20;s23s24;s9d10;s10s15s21;s12s16s18;s17s19s22;d16;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:1.7371,-2.9989,0;-2.049,3.2489,0;-2.587,4.8983,0;1.7327,-1.9989,0;.8673,-3.5028,0;-3.0046,2.9371,0;-3.5426,4.5866,0;-.0024,-2.0015,0;1.6782,4.8479,0;.3675,5.8031,0;-1.845,4.2279,0;.8674,-1.4976,0;-3.7563,3.6044,0;-.0069,-3.0066,0;.8674,4.2626,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.8708,1.0176,0;-.8943,4.538,0;.8674,3.2626,0;2.3397,2.6472,0;4.2164,1.956,0;3.278,2.3016,0;1.3691,5.8004,0;.0564,4.8481,0;.8674,-.4976,0;.8674,1.5126,0;-.8653,-.5012,0;-4.707,3.2943,0;-.8722,-3.5079,0;2.1708,-3.2476,0;-1.6765,2.9153,0;-2.4829,5.3874,0;2.1654,-1.7482,0;.8695,-4.0028,0;-3.1066,2.4476,0;-3.9136,4.9218,0;-.435,-1.7508,0;2.1535,4.6926,0;.0743,6.2081,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;3.4016,1.1904,0;4.3399,.8448,0;3.6979,.5484,0;-1.0494,5.0133,0;-.7393,4.0626,0;1.3674,3.2626,0;.3674,3.2626,0;1.8705,2.8201,0;2.5125,3.1164,0;4.3892,2.4252,0;4.6856,1.7831,0;3.1052,1.8324,0;3.4509,2.7708,0; |
Duplicates | CHEMBL5199791_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199791_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199791_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199791_p0.sdf |