CHEMBL5199713_p7 (2542703) |
Formula | C26H22ClF3N5O2 |
MW | 528.94 |
InChIKey | RXLRDUWCUJQSGC-HFKNSBAWNA-O |
Entry_Date | 2023-10-01 |
Net_Charge | 1 |
Number_Atoms | 59 |
Number_Heavy_Atoms | 37 |
Number_Rings | 5 |
Number_Bonds | 63 |
Rotat_Bonds | 6 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 7 |
HB_Donor | 1 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 4.99 |
logP | 5.5188 |
PSA | 76.56 |
MR | 139.357 |
ABS | 0.55 |
Solubility | insoluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 72.59417 |
PM7_Total_Energy_ev | -6667.08311 |
PM7_Electronic_Energy_ev | -52518.47916 |
PM7_Dipole_Debye | 31.17259 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.729 |
PM7_LUMO_Energy_ev | -4.417 |
PM7_COSMO_Area_square_ang | 506.81 |
PM7_COSMO_Volue_cubic_ang | 582.42 |
PM7_Electron_Affinity_ev | 4.417 |
PM7_Ionization_Energy_ev | 11.729 |
PM7_Energy_Gap_ev | 7.312 |
PM7_Global_Hardness_ev | 3.656 |
PM7_Global_Softness_ev | 0.2735229759299781 |
PM7_Chemical_Potential_ev | -8.073 |
PM7_Electronigativity_ev | 8.073 |
PM7_Back_Donation_Energy_ev | -0.914 |
PM7_Electrophilicity_ev | 8.913201449671773 |
OPENEYE_Name | [4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-[6-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-pyridyl]methanone |
SMILES | c1cc(ccc1c2nc(on2)c3ccc(cn3)C(=O)N4CC[NH+](CC4)Cc5ccc(cc5)Cl)C(F)(F)F |
Canonical_SMILES | Clc1ccc(cc1)C[NH+]1CCN(CC1)C(=O)c1ccc(nc1)c1onc(n1)c1ccc(cc1)C(F)(F)F |
InChI | 1/C26H21ClF3N5O2/c27-21-8-1-17(2-9-21)16-34-11-13-35(14-12-34)25(36)19-5-10-22(31-15-19)24-32-23(33-37-24)18-3-6-20(7-4-18)26(28,29)30/h1-10,15H,11-14,16H2/p+1/fC26H22ClF3N5O2/h34H/q+1 |
InChI_3D | 1S/C26H21ClF3N5O2/c27-21-8-1-17(2-9-21)16-34-11-13-35(14-12-34)25(36)19-5-10-22(31-15-19)24-32-23(33-37-24)18-3-6-20(7-4-18)26(28,29)30/h1-10,15H,11-14,16H2/p+1 |
AuxInfo | 1/1/N:6,7,1,2,3,4,5,8,9,10,23,24,21,22,11,25,14,12,13,15,16,17,18,19,20,26,37,34,35,36,27,28,29,31,30,32,33/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)(28,29,30)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOFFFClHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;;d6;s7;d3;;s1d2;s3d11;s6d7;s4d5;s8d9;s10;s12;s17;s13;;;s21;s22;s14;s15;s11d17;s18d19;d18;s20s21s22;s23s24s25;d20;s19s29;s26;s26;s26;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s31;/rC:-4.2225,4.2137,0;-2.6385,4.9215,0;;-4.6326,5.1314,0;-3.0485,5.8392,0;5.2848,4.4701,0;6.9154,3.8775,0;5.6281,5.4149,0;7.2588,4.8222,0;-.8675,.4975,0;.8675,1.5027,0;-3.2275,4.1133,0;.8675,.4975,0;5.9302,3.7062,0;-4.0477,5.9488,0;6.6169,5.5957,0;-.8675,1.5027,0;-2.8196,3.2003,0;-1.735,2.0001,0;2.3818,-.3797,0;3.2472,1.119,0;4.1124,-.3846,0;4.1184,1.6203,0;4.9836,.1167,0;5.5886,2.7664,0;-4.4556,6.8618,0;0,2.0104,0;-1.8394,2.9946,0;-3.3203,2.3329,0;3.2485,.119,0;4.9909,1.1216,0;2.3803,-1.3797,0;-2.6464,1.5878,0;-5.3686,6.4539,0;-3.5426,7.2698,0;-4.8636,7.7749,0;6.9585,6.5356,0;-4.5153,3.8083,0;-2.1412,4.8691,0;0,-.5,0;-5.1301,5.1815,0;-2.754,6.2432,0;4.7926,4.3823,0;7.2365,3.4941,0;5.3054,5.7968,0;7.7514,4.9078,0;-1.3001,.2469,0;1.3012,1.7514,0;2.7548,1.032,0;3.0764,1.589,0;4.4329,-.7684,0;3.7898,-.7666,0;3.7968,2.0032,0;4.4389,2.0041,0;5.4765,.2009,0;5.153,-.3537,0;6.0585,2.5956,0;5.1187,2.9372,0;5.483,1.0331,0; |
Duplicates | CHEMBL5199713_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199713_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199713_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199713_p7.sdf |