CompChem-Database: details for selected entry

CHEMBL5192786_m2 (2535217)

FormulaC56H98N2O2
MW831.4
InChIKeyPPHAFDIOWIHIFH-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge2
Number_Atoms158
Number_Heavy_Atoms60
Number_Rings2
Number_Bonds159
Rotat_Bonds41
Unbranched_Chain14
Chiral_Centers0
ONatoms4
HB_Donor0
HB_Acceptor0
OpenEye_HB_Donors0
OpenEye_HB_Acceptors0
Lipinski_HB_Donors0
Lipinski_HB_Acceptors4
Lipinski_Violations2
XLogP30
XLogP19.43
logP15.9034
PSA18.46
MR270.875
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol134.91403
PM7_Total_Energy_ev-9152.16047
PM7_Electronic_Energy_ev-139477.47609
PM7_Dipole_Debye8.25779
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-12.437
PM7_LUMO_Energy_ev-5.265
PM7_COSMO_Area_square_ang866.67
PM7_COSMO_Volue_cubic_ang1278.24
PM7_Electron_Affinity_ev5.265
PM7_Ionization_Energy_ev12.437
PM7_Energy_Gap_ev7.172
PM7_Global_Hardness_ev3.586
PM7_Global_Softness_ev0.2788622420524261
PM7_Chemical_Potential_ev-8.851
PM7_Electronigativity_ev8.851
PM7_Back_Donation_Energy_ev-0.8965
PM7_Electrophilicity_ev10.923062046848857
OPENEYE_Name3-[2-allyl-4-[5-allyl-2-[3-[dimethyl(tetradecyl)ammonio]propoxy]phenyl]phenoxy]propyl-dimethyl-tetradecyl-ammonium
SMILESc1cc(c(cc1c2cc(ccc2OCCC[N+](C)(C)CCCCCCCCCCCCCC)CC=C)CC=C)OCCC[N+](C)(C)CCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCC[N+](CCCOc1ccc(cc1CC=C)c1cc(CC=C)ccc1OCCC[N+](CCCCCCCCCCCCCC)(C)C)(C)C
InChI1/C56H98N2O2/c1-9-13-15-17-19-21-23-25-27-29-31-33-43-57(5,6)45-35-47-59-55-42-40-52(50-53(55)38-12-4)54-49-51(37-11-3)39-41-56(54)60-48-36-46-58(7,8)44-34-32-30-28-26-24-22-20-18-16-14-10-2/h11-12,39-42,49-50H,3-4,9-10,13-38,43-48H2,1-2,5-8H3/q+2
InChI_3D1S/C56H98N2O2/c1-9-13-15-17-19-21-23-25-27-29-31-33-43-57(5,6)45-35-47-59-55-42-40-52(50-53(55)38-12-4)54-49-51(37-11-3)39-41-56(54)60-48-36-46-58(7,8)44-34-32-30-28-26-24-22-20-18-16-14-10-2/h11-12,39-42,49-50H,3-4,9-10,13-38,43-48H2,1-2,5-8H3/q+2
AuxInfo1/0/N:18,17,13,14,21,22,19,20,26,25,15,16,28,27,30,29,32,31,34,33,36,35,38,37,40,39,42,41,44,43,46,45,48,47,50,49,23,24,2,1,4,3,52,51,54,53,56,55,6,5,9,7,10,8,12,11,58,57,60,59/E:(5,6)(7,8)/CRV:57+1,58+1/rA:158nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s6s7;s2d6;s5;s4d8;s3d10;;;d13;d14;;;;;;;s9s15;s10s16;s17;s18;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;;;s47;s48;s49;s50;s49;s50;s19s20s51s53;s21s22s52s54;s11s55;s12s56;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;/rC:-.8675,.4975,0;.0089,-3.0051,0;-.8675,1.5027,0;-.8631,-2.5051,0;.8675,.4975,0;.872,-1.5,0;;0,-1,0;.8721,-2.5001,0;.8675,1.5027,0;-.872,-1.5,0;0,2.0104,0;2.61,-4.4949,0;3.467,1.995,0;2.6071,-3.4949,0;2.6025,2.4976,0;-16.5773,-7.3143,0;-11.4904,13.1085,0;-4.9762,.586,0;-3.6091,.224,0;-4.3301,5.5104,0;-3.9641,4.1444,0;1.7396,-2.9975,0;1.735,2.0001,0;-15.7128,-6.8118,0;-10.6244,12.6085,0;-14.8482,-6.3092,0;-9.7583,12.1085,0;-13.9837,-5.8067,0;-8.8923,11.6085,0;-13.1191,-5.3041,0;-8.0263,11.1085,0;-12.2546,-4.8016,0;-7.1603,10.6085,0;-11.39,-4.299,0;-6.2942,10.1085,0;-10.5255,-3.7965,0;-5.4282,9.6085,0;-9.6609,-3.2939,0;-4.5622,9.1085,0;-8.7964,-2.7913,0;-3.6962,8.6085,0;-7.9318,-2.2888,0;-2.8301,8.1085,0;-7.0673,-1.7862,0;-1.9641,7.6085,0;-6.2027,-1.2837,0;-2.4641,6.7425,0;-3.4685,-2.0077,0;-1.7321,4.0104,0;-5.3382,-.7811,0;-2.9641,5.8764,0;-3.9711,-1.1431,0;-2.5981,4.5104,0;-2.604,-1.5051,0;-.866,3.5104,0;-4.4737,-.2786,0;-3.4641,5.0104,0;-1.7395,-1.0026,0;0,3.0104,0;-1.3001,.2469,0;.0111,-3.5051,0;-1.3012,1.7514,0;-1.2946,-2.7577,0;1.3001,.2469,0;1.3046,-1.2494,0;3.0438,-4.7437,0;2.1777,-4.7462,0;3.9008,2.2438,0;3.4656,1.495,0;3.0393,-3.2437,0;2.604,2.9976,0;-16.326,-7.7466,0;-16.8286,-6.8821,0;-17.0096,-7.5656,0;-11.7404,12.6755,0;-11.2404,13.5415,0;-11.9234,13.3585,0;-5.4085,.3347,0;-4.5439,.8372,0;-5.2275,1.0182,0;-3.8604,.6563,0;-3.3578,-.2083,0;-3.1768,.4753,0;-4.0801,5.9434,0;-4.5801,5.0774,0;-4.7631,5.7604,0;-4.3971,4.3944,0;-3.5311,3.8944,0;-4.2141,3.7114,0;1.9883,-2.5638,0;1.4908,-3.4313,0;1.4863,2.4339,0;1.9837,1.5664,0;-15.964,-6.3795,0;-15.4615,-7.244,0;-10.3744,13.0415,0;-10.8744,12.1755,0;-15.0995,-5.8769,0;-14.5969,-6.7415,0;-10.0083,11.6755,0;-9.5083,12.5415,0;-14.2349,-5.3744,0;-13.7324,-6.2389,0;-8.6423,12.0415,0;-9.1423,11.1755,0;-12.8678,-5.7364,0;-13.3704,-4.8718,0;-7.7763,11.5415,0;-8.2763,10.6755,0;-12.0033,-5.2338,0;-12.5058,-4.3693,0;-6.9103,11.0415,0;-7.4103,10.1755,0;-11.1387,-4.7313,0;-11.6413,-3.8667,0;-6.0442,10.5415,0;-6.5442,9.6755,0;-10.2742,-4.2287,0;-10.7768,-3.3642,0;-5.6782,9.1755,0;-5.1782,10.0415,0;-9.4097,-3.7262,0;-9.9122,-2.8616,0;-4.8122,8.6755,0;-4.3122,9.5415,0;-8.5451,-3.2236,0;-9.0477,-2.3591,0;-3.9462,8.1755,0;-3.4462,9.0415,0;-8.1831,-1.8565,0;-7.6806,-2.7211,0;-3.0801,7.6755,0;-2.5801,8.5415,0;-7.3186,-1.354,0;-6.816,-2.2185,0;-1.5311,7.3585,0;-1.7141,8.0415,0;-6.454,-.8514,0;-5.9515,-1.716,0;-2.8971,6.9925,0;-2.0311,6.4925,0;-3.2173,-2.4399,0;-3.9008,-2.2589,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-5.5895,-.3489,0;-5.0869,-1.2134,0;-3.3971,6.1264,0;-2.5311,5.6264,0;-4.4034,-1.3944,0;-3.5388,-.8918,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-2.8553,-1.0728,0;-2.3527,-1.9374,0;-.616,3.9434,0;-1.116,3.0774,0;
DuplicatesCHEMBL5192786_m2;CHEMBL5222306
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192786_m2.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192786_m2.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192786_m2.sdf