CompChem-Database: details for selected entry

CHEMBL5191380_m1_s0_p7 (2533698)

FormulaC40H92N6O6P2
MW815.15
InChIKeyOESYEYUCWQARNS-IDCCPYRINA-T
Entry_Date2023-09-01
Net_Charge6
Number_Atoms146
Number_Heavy_Atoms54
Number_Rings2
Number_Bonds147
Rotat_Bonds37
Unbranched_Chain8
Chiral_Centers0
ONatoms12
HB_Donor6
HB_Acceptor2
OpenEye_HB_Donors14
OpenEye_HB_Acceptors2
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP7.62
logP2.0182
PSA210.12
MR236.001
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol938.29723
PM7_Total_Energy_ev-9340.53952
PM7_Electronic_Energy_ev-117622.78729
PM7_Dipole_Debye35.36168
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-17.747
PM7_LUMO_Energy_ev0
PM7_COSMO_Area_square_ang923.6
PM7_COSMO_Volue_cubic_ang1112.7
PM7_Electron_Affinity_ev0.373
PM7_Ionization_Energy_ev-5.927
PM7_Energy_Gap_ev5.927
PM7_Global_Hardness_ev2.9635
PM7_Global_Softness_ev0.33743883921039314
PM7_Chemical_Potential_ev-4.6745
PM7_Electronigativity_ev4.6745
PM7_Back_Donation_Energy_ev-0.740875
PM7_Electrophilicity_ev3.6866796440020244
OPENEYE_Namebis(3-azaniumylpropyl)-[2-[6-[2-[bis(3-azaniumylpropyl)ammonio]ethyl-(3-cyclohexylpropoxy)phosphoryl]oxyhexoxy-(3-cyclohexylpropoxy)phosphoryl]ethyl]ammonium
SMILESC1CCC(CC1)CCCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCCCCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCC2CCCCC2
Canonical_SMILES[NH3+]CCC[NH+](CC[P@](=O)(OCCCC1CCCCC1)OCCCCCCO[P@@](=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCC1CCCCC1)CCC[NH3+]
InChI1/C40H86N6O6P2/c41-23-13-27-45(28-14-24-42)31-37-53(47,51-35-11-21-39-17-5-3-6-18-39)49-33-9-1-2-10-34-50-54(48,38-32-46(29-15-25-43)30-16-26-44)52-36-12-22-40-19-7-4-8-20-40/h39-40H,1-38,41-44H2/p+6/fC40H92N6O6P2/h41-46H/q+6
InChI_3D1S/C40H86N6O6P2/c41-23-13-27-45(28-14-24-42)31-37-53(47,51-35-11-21-39-17-5-3-6-18-39)49-33-9-1-2-10-34-50-54(48,38-32-46(29-15-25-43)30-16-26-44)52-36-12-22-40-19-7-4-8-20-40/h39-40H,1-38,41-44H2/p+6/t53-,54+
AuxInfo1/1/N:17,18,1,2,3,4,5,6,19,20,15,16,21,22,23,24,7,8,9,10,13,14,25,26,27,28,29,30,31,32,33,34,37,38,35,36,39,40,11,12,41,42,43,44,45,46,47,48,51,52,49,50,53,54/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24,25,26)(27,28,29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42,43,44)(45,46)(47,48)(49,50)(51,52)(53,54)/F:m/E:m/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+N+OOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s7s8;s9s10;s11;s12;s13;s14;;s17;s17;s18;;;;;s21;s22;s23;s24;s21;s22;s23;s24;;;s15;s16;s19;s20;s33;s34;s25;s26;s27;s28;s29s30s33;s31s32s34;;;s35;s36;s37;s38;s39d47s49s51;s40d48s50s52;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;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;s41;s42;s43;s44;s45;s46;/rC:;-13.8092,6.4435,0;-.8675,.4975,0;.8675,.4975,0;-12.9417,5.946,0;-14.6767,5.946,0;-.8675,1.5027,0;.8675,1.5027,0;-12.9417,4.9408,0;-14.6767,4.9408,0;0,2.0104,0;-13.8092,4.4331,0;-.6443,2.7752,0;-12.6816,3.0948,0;-1.2886,3.54,0;-12.0374,2.33,0;-6.2806,3.2571,0;-7.0454,2.6128,0;-5.5158,3.9014,0;-7.8101,1.9685,0;.3615,6.2376,0;.6024,9.0558,0;-6.642,-.9701,0;-6.883,-3.7882,0;1.0057,5.4728,0;1.2467,8.291,0;-5.8773,-.3258,0;-6.2387,-4.553,0;-.2828,7.0024,0;-.1624,8.4115,0;-7.4068,-1.6144,0;-7.5273,-3.0235,0;-1.6919,7.1229,0;-8.8159,-1.4939,0;-1.9329,4.3047,0;-11.3931,1.5652,0;-4.751,4.5457,0;-8.5749,1.3242,0;-2.4567,6.4786,0;-9.4602,-.7291,0;1.65,4.7081,0;1.891,7.5262,0;-5.1125,.3185,0;-5.5944,-5.3178,0;-.9271,7.7672,0;-8.1716,-2.2587,0;-3.8658,6.5991,0;-10.8693,-.6086,0;-2.5772,5.0695,0;-10.7488,.8004,0;-3.9862,5.19,0;-9.3397,.6799,0;-3.2215,5.8343,0;-10.1045,.0357,0;.321,-.3833,0;-.321,-.3833,0;-14.1302,6.8269,0;-13.4881,6.8269,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-12.7716,6.4162,0;-12.4492,5.8597,0;-15.1691,5.8597,0;-14.8468,6.4162,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-12.4494,5.0286,0;-12.7688,4.4717,0;-14.8495,4.4717,0;-15.1689,5.0286,0;.3221,2.3928,0;-14.1313,4.0507,0;-1.0267,2.453,0;-.2619,3.0973,0;-12.2993,3.4169,0;-13.064,2.7726,0;-.9062,3.8621,0;-1.671,3.2178,0;-11.655,2.6521,0;-12.4197,2.0078,0;-5.9584,2.8747,0;-6.6027,3.6395,0;-6.7232,2.2304,0;-7.3675,2.9952,0;-5.1937,3.519,0;-5.8379,4.2838,0;-7.488,1.5861,0;-8.1323,2.3509,0;-.0209,5.9155,0;.7438,6.5598,0;.2803,9.4381,0;.9848,9.3779,0;-6.9642,-.5877,0;-6.3199,-1.3525,0;-7.2654,-4.1104,0;-6.5006,-3.4661,0;.6234,5.1507,0;1.3881,5.795,0;.8643,7.9688,0;1.6291,8.6131,0;-5.5551,-.7082,0;-6.1994,.0566,0;-5.8563,-4.2309,0;-6.6211,-4.8752,0;.0996,7.3245,0;-.6652,6.6802,0;-.4845,8.7939,0;.1598,8.0291,0;-7.0847,-1.9968,0;-7.729,-1.232,0;-7.9097,-3.3456,0;-7.1449,-2.7013,0;-1.3698,6.7405,0;-2.0141,7.5053,0;-8.4335,-1.1718,0;-9.1983,-1.816,0;-1.5505,4.6269,0;-2.3153,3.9826,0;-11.0107,1.8874,0;-11.7754,1.2431,0;-4.4289,4.1633,0;-5.0732,4.9281,0;-8.2528,.9419,0;-8.8971,1.7066,0;-2.7788,6.861,0;-2.1345,6.0962,0;-9.8426,-1.0513,0;-9.0778,-.407,0;1.2677,4.3859,0;2.0324,5.0302,0;1.5086,7.2041,0;2.2734,7.8484,0;-4.7903,-.0639,0;-5.4346,.7009,0;-5.212,-4.9957,0;-5.9768,-5.6399,0;1.9722,4.3257,0;2.2132,7.1438,0;-4.7301,.6406,0;-5.2723,-5.7002,0;-1.2493,8.1496,0;-8.554,-2.5808,0;
DuplicatesCHEMBL5191380_m1_s0_p7;CHEMBL5222180_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191380_m1_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191380_m1_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191380_m1_s0_p7.sdf