CHEMBL5199587_p7 (2542567) |
Formula | C26H33N2O4 |
MW | 437.56 |
InChIKey | VNWJPAFARWPTSA-YNYYCVLQNA-O |
Entry_Date | 2023-10-01 |
Net_Charge | 1 |
Number_Atoms | 65 |
Number_Heavy_Atoms | 32 |
Number_Rings | 4 |
Number_Bonds | 68 |
Rotat_Bonds | 10 |
Unbranched_Chain | 4 |
Chiral_Centers | 0 |
ONatoms | 6 |
HB_Donor | 1 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.81 |
logP | 5.3345 |
PSA | 54.25 |
MR | 132.456 |
ABS | 0.55 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 63.15432 |
PM7_Total_Energy_ev | -5184.38557 |
PM7_Electronic_Energy_ev | -45416.96832 |
PM7_Dipole_Debye | 23.27084 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -10.362 |
PM7_LUMO_Energy_ev | -3.899 |
PM7_COSMO_Area_square_ang | 490.03 |
PM7_COSMO_Volue_cubic_ang | 541.77 |
PM7_Electron_Affinity_ev | 3.899 |
PM7_Ionization_Energy_ev | 10.362 |
PM7_Energy_Gap_ev | 6.463 |
PM7_Global_Hardness_ev | 3.2315 |
PM7_Global_Softness_ev | 0.3094538140182578 |
PM7_Chemical_Potential_ev | -7.1305 |
PM7_Electronigativity_ev | 7.1305 |
PM7_Back_Donation_Energy_ev | -0.807875 |
PM7_Electrophilicity_ev | 7.866939540461086 |
OPENEYE_Name | 6,7-dimethoxy-2-(4-propoxyphenyl)-4-(2-pyrrolidin-1-ium-1-ylethoxy)quinoline |
SMILES | c1cc(ccc1c2cc(c3cc(c(cc3n2)OC)OC)OCC[NH+]4CCCC4)OCCC |
Canonical_SMILES | CCCOc1ccc(cc1)c1cc(OCC[NH+]2CCCC2)c2c(n1)cc(c(c2)OC)OC |
InChI | 1/C26H32N2O4/c1-4-14-31-20-9-7-19(8-10-20)22-17-24(32-15-13-28-11-5-6-12-28)21-16-25(29-2)26(30-3)18-23(21)27-22/h7-10,16-18H,4-6,11-15H2,1-3H3/p+1/fC26H33N2O4/h28H/q+1 |
InChI_3D | 1S/C26H32N2O4/c1-4-14-31-20-9-7-19(8-10-20)22-17-24(32-15-13-28-11-5-6-12-28)21-16-25(29-2)26(30-3)18-23(21)27-22/h7-10,16-18H,4-6,11-15H2,1-3H3/p+1 |
AuxInfo | 1/1/N:20,21,22,23,16,17,1,2,3,4,18,19,24,25,26,5,7,6,9,11,8,15,10,14,12,13,27,28,29,30,31,32/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s1d2;d6s8;s3d4;s5;s6d12;d7s8;s7s9;;s16;s16;s17;;;;s20;;s23;s24;s10d15;s18s19s24;s12s21;s13s22;s11s25;s14s26;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;/rC:5.2154,.9896,0;4.3559,2.4968,0;6.0886,1.4876,0;5.2291,2.9947,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;1.7414,1.0089,0;6.0999,2.4927,0;;0,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;5.8233,-5.0202,0;6.7781,-4.7181,0;5.2439,-4.2052,0;6.7883,-3.7166,0;8.1906,1.1155,0;-.8638,-1.5013,0;-.8705,2.5063,0;8.6952,1.9788,0;4.3248,-2.5149,0;7.8319,2.4834,0;3.4615,-2.0101,0;2.6125,1.5125,0;5.8354,-3.3984,0;-.8653,-.5013,0;-.8675,1.5063,0;6.9686,2.988,0;2.5983,-1.5053,0;5.212,.4897,0;3.9239,2.7485,0;6.5195,1.234,0;5.2303,3.4947,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;6.0227,-5.4787,0;5.3879,-5.2661,0;7.2758,-4.6705,0;6.8779,-5.208,0;4.8696,-4.5366,0;4.8745,-3.8683,0;6.8965,-3.2284,0;7.285,-3.7735,0;7.759,1.3678,0;8.6223,.8632,0;7.9383,.6838,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;8.9476,2.4105,0;9.1269,1.7265,0;4.5772,-2.0833,0;4.0724,-2.9465,0;8.0842,2.9151,0;7.5796,2.0518,0;3.2091,-2.4417,0;3.714,-1.5785,0;6.0419,-2.943,0; |
Duplicates | CHEMBL5199587_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199587_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199587_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199587_p7.sdf |