CHEMBL5199867_p7 (2542863) |
Formula | C26H30F3N2O3 |
MW | 475.53 |
InChIKey | WOZJPQBQYPOPDO-KGNNPROENA-O |
Entry_Date | 2023-10-01 |
Net_Charge | 1 |
Number_Atoms | 64 |
Number_Heavy_Atoms | 34 |
Number_Rings | 4 |
Number_Bonds | 67 |
Rotat_Bonds | 9 |
Unbranched_Chain | 4 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 1 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 6.77 |
logP | 6.606 |
PSA | 45.02 |
MR | 130.962 |
ABS | 0.55 |
Solubility | insoluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -76.93834 |
PM7_Total_Energy_ev | -6247.35311 |
PM7_Electronic_Energy_ev | -53422.13236 |
PM7_Dipole_Debye | 17.11578 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -10.733 |
PM7_LUMO_Energy_ev | -3.713 |
PM7_COSMO_Area_square_ang | 466.89 |
PM7_COSMO_Volue_cubic_ang | 556.48 |
PM7_Electron_Affinity_ev | 3.713 |
PM7_Ionization_Energy_ev | 10.733 |
PM7_Energy_Gap_ev | 7.02 |
PM7_Global_Hardness_ev | 3.51 |
PM7_Global_Softness_ev | 0.2849002849002849 |
PM7_Chemical_Potential_ev | -7.223 |
PM7_Electronigativity_ev | 7.223 |
PM7_Back_Donation_Energy_ev | -0.8775 |
PM7_Electrophilicity_ev | 7.431870227920228 |
OPENEYE_Name | 4-(2-piperidin-1-ium-1-ylethoxy)-2-(4-propoxyphenyl)-6-(trifluoromethoxy)quinoline |
SMILES | c1cc(ccc1c2cc(c3cc(ccc3n2)OC(F)(F)F)OCC[NH+]4CCCCC4)OCCC |
Canonical_SMILES | CCCOc1ccc(cc1)c1cc(OCC[NH+]2CCCCC2)c2c(n1)ccc(c2)OC(F)(F)F |
InChI | 1/C26H29F3N2O3/c1-2-15-32-20-8-6-19(7-9-20)24-18-25(33-16-14-31-12-4-3-5-13-31)22-17-21(34-26(27,28)29)10-11-23(22)30-24/h6-11,17-18H,2-5,12-16H2,1H3/p+1/fC26H30F3N2O3/h31H/q+1 |
InChI_3D | 1S/C26H29F3N2O3/c1-2-15-32-20-8-6-19(7-9-20)24-18-25(33-16-14-31-12-4-3-5-13-31)22-17-21(34-26(27,28)29)10-11-23(22)30-24/h6-11,17-18H,2-5,12-16H2,1H3/p+1 |
AuxInfo | 1/1/N:21,22,16,17,18,1,2,4,5,6,3,19,20,23,24,25,7,8,10,12,13,9,11,15,14,26,32,33,34,27,28,29,30,31/E:(4,5)(6,7)(8,9)(12,13)(27,28,29)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s7;s1d2;s3d9;s4d5;s6d7;d8s9;s8s10;;s16;s16;s17;s18;;s21;;s22;s23;;s11d15;s19s20s23;s12s24;s14s25;s13s26;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;/rC:4.3559,2.4968,0;5.2154,.9896,0;.8707,1.5185,0;5.2291,2.9948,0;6.0886,1.4876,0;0,1.0089,0;.8707,-.4993,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;1.7414,1.0089,0;6.0999,2.4927,0;;2.6039,-.5053,0;3.4848,1.0014,0;6.5087,-5.2927,0;5.5247,-5.1144,0;7.1595,-4.5333,0;5.1881,-4.1673,0;6.8229,-3.5862,0;8.9739,3.9774,0;7.9739,3.9827,0;4.3248,-2.5149,0;6.9739,3.988,0;3.4615,-2.0101,0;-1.5128,-1.8772,0;2.6125,1.5125,0;5.8354,-3.3984,0;6.9686,2.988,0;2.5983,-1.5053,0;-1.5143,-.8772,0;-.5128,-1.8758,0;-2.5128,-1.8787,0;-1.5113,-2.8772,0;3.9239,2.7485,0;5.212,.4897,0;.8707,2.0185,0;5.2303,3.4948,0;6.5195,1.234,0;-.4338,1.2576,0;.8712,-.9993,0;3.9121,-.2597,0;6.9396,-5.5463,0;6.3347,-5.7614,0;5.5219,-5.6144,0;5.0318,-5.198,0;7.5946,-4.287,0;7.4773,-4.9194,0;4.7537,-4.4149,0;4.868,-3.7831,0;6.8286,-3.0862,0;7.3161,-3.5041,0;8.9712,3.4774,0;8.9765,4.4774,0;9.4739,3.9747,0;7.9712,3.4827,0;7.9765,4.4827,0;4.5772,-2.0833,0;4.0724,-2.9465,0;6.9766,4.488,0;6.4739,3.9907,0;3.2091,-2.4417,0;3.714,-1.5785,0;6.0109,-2.9302,0; |
Duplicates | CHEMBL5199867_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199867_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199867_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199867_p7.sdf |