CHEMBL5199759_p7 (2542754) |
Formula | C26H30N5O2 |
MW | 444.56 |
InChIKey | DUSWWKGTWIFTNE-XSSGZPOLNA-O |
Entry_Date | 2023-10-01 |
Net_Charge | 1 |
Number_Atoms | 63 |
Number_Heavy_Atoms | 33 |
Number_Rings | 5 |
Number_Bonds | 67 |
Rotat_Bonds | 9 |
Unbranched_Chain | 4 |
Chiral_Centers | 0 |
ONatoms | 7 |
HB_Donor | 1 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.99 |
logP | 4.3159 |
PSA | 65.98 |
MR | 131.449 |
ABS | 0.55 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 220.01314 |
PM7_Total_Energy_ev | -5110.2432 |
PM7_Electronic_Energy_ev | -45690.76668 |
PM7_Dipole_Debye | 14.63237 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.533 |
PM7_LUMO_Energy_ev | -3.904 |
PM7_COSMO_Area_square_ang | 479.38 |
PM7_COSMO_Volue_cubic_ang | 549.88 |
PM7_Electron_Affinity_ev | 3.904 |
PM7_Ionization_Energy_ev | 11.533 |
PM7_Energy_Gap_ev | 7.629 |
PM7_Global_Hardness_ev | 3.8145 |
PM7_Global_Softness_ev | 0.26215755669157165 |
PM7_Chemical_Potential_ev | -7.7185 |
PM7_Electronigativity_ev | 7.7185 |
PM7_Back_Donation_Energy_ev | -0.953625 |
PM7_Electrophilicity_ev | 7.809049973784244 |
OPENEYE_Name | 6-[3-(4-benzhydryloxypiperidin-1-ium-1-yl)propoxy]-[1,2,4]triazolo[4,3-b]pyridazine |
SMILES | c1ccc(cc1)C(c2ccccc2)OC3CC[NH+](CC3)CCCOc4ccc5nncn5n4 |
Canonical_SMILES | c1ccc(cc1)C(c1ccccc1)O[C@@H]1CC[N@H+](CC1)CCCOc1ccc2n(n1)cnn2 |
InChI | 1/C26H29N5O2/c1-3-8-21(9-4-1)26(22-10-5-2-6-11-22)33-23-14-17-30(18-15-23)16-7-19-32-25-13-12-24-28-27-20-31(24)29-25/h1-6,8-13,20,23,26H,7,14-19H2/p+1/fC26H30N5O2/h30H/q+1 |
InChI_3D | 1S/C26H29N5O2/c1-3-8-21(9-4-1)26(22-10-5-2-6-11-22)33-23-14-17-30(18-15-23)16-7-19-32-25-13-12-24-28-27-20-31(24)29-25/h1-6,8-13,20,23,26H,7,14-19H2/p+1 |
AuxInfo | 1/1/N:1,2,3,4,5,6,23,7,8,9,10,15,16,18,19,24,20,21,25,11,12,13,22,14,17,26,27,28,29,31,30,32,33/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)(17,18)(21,22)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;;s14;d15;s16;;;s18;s19;s18s19;;s23;s23;s12s13;d11;d14s27;d17;s11s14s29;s20s21s24;s17s25;s22s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;s31;/rC:-2.1618,-14.3067,0;-5.9164,-10.5406,0;-3.0285,-13.8079,0;-1.2935,-13.8106,0;-5.4176,-9.6738,0;-5.4202,-11.4088,0;-3.027,-12.8027,0;-1.292,-12.8054,0;-4.4124,-9.6754,0;-4.415,-11.4104,0;2.6938,-1.3184,0;-2.1587,-12.2963,0;-3.906,-10.5436,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;-2.496,-6.8574,0;-1.1676,-7.9734,0;-1.8495,-6.0878,0;-.521,-7.2037,0;-2.1518,-7.7963,0;-.8625,-3.507,0;-.8611,-4.507,0;-.8639,-2.507,0;-2.156,-10.5463,0;3.2858,-.5036,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;-.8587,-6.257,0;-.8653,-1.507,0;-2.1545,-9.5463,0;-2.1625,-14.8067,0;-6.4164,-10.5398,0;-3.4615,-14.0579,0;-.8612,-14.0618,0;-5.6675,-9.2408,0;-5.6715,-11.8411,0;-3.4603,-12.5533,0;-.8578,-12.5573,0;-4.163,-9.242,0;-4.167,-11.8445,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;-2.9287,-7.108,0;-2.8176,-6.4745,0;-.7349,-8.2241,0;-1.3397,-8.4428,0;-2.2828,-5.8384,0;-1.68,-5.6173,0;-.0869,-6.9557,0;-.2006,-7.5876,0;-2.6442,-7.8834,0;-1.3625,-3.5077,0;-.3625,-3.5063,0;-.3611,-4.5063,0;-1.3611,-4.5077,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;-1.656,-10.5471,0;-.366,-6.1714,0; |
Duplicates | CHEMBL5199759_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199759_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199759_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199759_p7.sdf |