CompChem-Database: details for selected entry

CHEMBL5189416_m2_s0_p7 (2531484)

FormulaC58H98N6O6
MW975.45
InChIKeyLGGOKFJFUDUEGW-DNANQPPVNA-P
Entry_Date2023-09-01
Net_Charge2
Number_Atoms168
Number_Heavy_Atoms70
Number_Rings2
Number_Bonds169
Rotat_Bonds49
Unbranched_Chain13
Chiral_Centers2
ONatoms12
HB_Donor6
HB_Acceptor4
OpenEye_HB_Donors10
OpenEye_HB_Acceptors4
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP14.1
logP11
PSA190.14
MR295.677
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-19.05795
PM7_Total_Energy_ev-11325.11315
PM7_Electronic_Energy_ev-178322.77495
PM7_Dipole_Debye27.83714
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.836
PM7_LUMO_Energy_ev-4.618
PM7_COSMO_Area_square_ang958.13
PM7_COSMO_Volue_cubic_ang1422.65
PM7_Electron_Affinity_ev4.618
PM7_Ionization_Energy_ev11.836
PM7_Energy_Gap_ev7.218
PM7_Global_Hardness_ev3.609
PM7_Global_Softness_ev0.2770850651149903
PM7_Chemical_Potential_ev-8.227
PM7_Electronigativity_ev8.227
PM7_Back_Donation_Energy_ev-0.90225
PM7_Electrophilicity_ev9.377047520088666
OPENEYE_Name[(5~{S})-5-[[2-[2-allyl-4-[5-allyl-2-[2-[[(1~{R})-5-azaniumyl-1-(dodecylcarbamoyl)pentyl]amino]-2-oxo-ethoxy]phenyl]phenoxy]acetyl]amino]-6-(dodecylamino)-6-oxo-hexyl]ammonium
SMILESc1cc(c(cc1c2cc(ccc2OCC(=O)NC(C(=O)NCCCCCCCCCCCC)CCCC[NH3+])CC=C)CC=C)OCC(=O)NC(C(=O)NCCCCCCCCCCCC)CCCC[NH3+]
Canonical_SMILESCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)COc1ccc(cc1CC=C)c1cc(CC=C)ccc1OCC(=O)N[C@@H](C(=O)NCCCCCCCCCCCC)CCCC[NH3+])CCCC[NH3+]
InChI1/C58H96N6O6/c1-5-9-11-13-15-17-19-21-23-29-41-61-57(67)51(33-25-27-39-59)63-55(65)45-69-53-38-36-48(44-49(53)32-8-4)50-43-47(31-7-3)35-37-54(50)70-46-56(66)64-52(34-26-28-40-60)58(68)62-42-30-24-22-20-18-16-14-12-10-6-2/h7-8,35-38,43-44,51-52H,3-6,9-34,39-42,45-46,59-60H2,1-2H3,(H,61,67)(H,62,68)(H,63,65)(H,64,66)/p+2/fC58H98N6O6/h59-64H/q+2
InChI_3D1S/C58H96N6O6/c1-5-9-11-13-15-17-19-21-23-29-41-61-57(67)51(33-25-27-39-59)63-55(65)45-69-53-38-36-48(44-49(53)32-8-4)50-43-47(31-7-3)35-37-54(50)70-46-56(66)64-52(34-26-28-40-60)58(68)62-42-30-24-22-20-18-16-14-12-10-6-2/h7-8,35-38,43-44,51-52H,3-6,9-34,39-42,45-46,59-60H2,1-2H3,(H,61,67)(H,62,68)(H,63,65)(H,64,66)/p+2/t51-,52+/m0/s1
AuxInfo1/1/N:22,21,13,14,28,27,15,16,30,29,32,31,34,33,36,35,38,37,40,39,42,41,44,43,46,45,50,49,48,47,23,24,52,51,2,1,4,3,54,53,56,55,6,5,26,25,9,7,10,8,58,57,12,11,18,17,20,19,60,59,62,61,64,63,66,65,68,67,70,69/F:m/rA:168cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s6s7;s2d6;s5;s4d8;s3d10;;;d13;d14;;;;;;;s9s15;s10s16;s17;s18;s21;s22;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;;;s43;s44;s45;s46;s45;s46;s49;s50;s47;s48;s19s51;s20s52;s53;s54;s19s55;s20s56;s17s57;s18s58;d17;d18;d19;d20;s11s25;s12s26;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;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;s57;s58;s59;s59;s60;s60;s61;s62;s63;s64;s59;s60;/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;-3.4716,-2.9924,0;3.467,1.995,0;-2.6071,-3.4949,0;2.6025,2.4976,0;3.4685,-2.0077,0;-1.7321,4.0104,0;4.698,-2.8773,0;-3.4641,6.0104,0;17.1954,-3.7802,0;-14.7224,11.5104,0;-1.7396,-2.9975,0;1.735,2.0001,0;2.604,-1.5051,0;-.866,3.5104,0;16.1954,-3.7773,0;-13.8564,11.0104,0;15.1954,-3.7743,0;-12.9904,10.5104,0;14.1954,-3.7714,0;-12.1244,10.0104,0;13.1954,-3.7684,0;-11.2583,9.5104,0;12.1954,-3.7655,0;-10.3923,9.0104,0;11.1955,-3.7625,0;-9.5263,8.5104,0;10.1955,-3.7596,0;-8.6603,8.0104,0;9.1955,-3.7566,0;-7.7942,7.5104,0;8.1955,-3.7537,0;-6.9282,7.0104,0;6.2057,-.2837,0;-1.5981,7.2425,0;7.1955,-3.7507,0;-6.0622,6.5104,0;6.7083,.5809,0;-1.0981,8.1085,0;5.7031,-1.1482,0;-2.0981,6.3764,0;7.2108,1.4454,0;-.5981,8.9745,0;6.1955,-3.7478,0;-5.1962,6.0104,0;5.2006,-2.0128,0;-2.5981,5.5104,0;7.7134,2.31,0;-.0981,9.8405,0;5.1955,-3.7448,0;-4.3301,5.5104,0;4.336,-1.5102,0;-1.7321,5.0104,0;3.4656,-3.0077,0;-2.5981,3.5104,0;3.698,-2.8744,0;-3.4641,7.0104,0;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;-3.9053,-3.2411,0;-3.4701,-2.4924,0;3.9008,2.2438,0;3.4656,1.495,0;-2.6085,-3.9949,0;2.604,2.9976,0;17.194,-4.2802,0;17.1969,-3.2802,0;17.6954,-3.7817,0;-14.4724,11.9434,0;-14.9724,11.0774,0;-15.1555,11.7604,0;-1.4908,-3.4313,0;-1.9883,-2.5638,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8553,-1.0728,0;2.3527,-1.9374,0;-.616,3.9434,0;-1.116,3.0774,0;16.1969,-3.2773,0;16.194,-4.2773,0;-14.1064,10.5774,0;-13.6064,11.4434,0;15.1969,-3.2743,0;15.194,-4.2743,0;-13.2404,10.0774,0;-12.7404,10.9434,0;14.1969,-3.2714,0;14.194,-4.2714,0;-12.3744,9.5774,0;-11.8744,10.4434,0;13.1969,-3.2684,0;13.194,-4.2684,0;-11.5083,9.0774,0;-11.0083,9.9434,0;12.1969,-3.2655,0;12.194,-4.2655,0;-10.6423,8.5774,0;-10.1423,9.4434,0;11.1969,-3.2625,0;11.194,-4.2625,0;-9.2763,8.9434,0;-9.7763,8.0774,0;10.1969,-3.2596,0;10.194,-4.2596,0;-8.4103,8.4434,0;-8.9103,7.5774,0;9.1969,-3.2566,0;9.194,-4.2566,0;-7.5442,7.9434,0;-8.0442,7.0774,0;8.1969,-3.2537,0;8.194,-4.2537,0;-6.6782,7.4434,0;-7.1782,6.5774,0;6.638,-.535,0;5.7734,-.0324,0;-2.0311,7.4925,0;-1.1651,6.9925,0;7.1969,-3.2507,0;7.194,-4.2507,0;-5.8122,6.9434,0;-6.3122,6.0774,0;6.276,.8321,0;7.1405,.3296,0;-1.5311,8.3585,0;-.6651,7.8585,0;6.1354,-1.3995,0;5.2709,-.897,0;-2.5311,6.6264,0;-1.6651,6.1264,0;6.7785,1.6967,0;7.6431,1.1941,0;-1.0311,9.2245,0;-.1651,8.7245,0;6.197,-3.2478,0;6.194,-4.2478,0;-4.9462,6.4434,0;-5.4462,5.5774,0;5.6329,-2.2641,0;-2.8481,5.0774,0;8.1456,2.0587,0;7.2811,2.5612,0;-.5311,10.0905,0;.3349,9.5905,0;4.9442,-4.1771,0;-4.3301,5.0104,0;4.3375,-1.0102,0;-1.299,5.2604,0;7.9646,2.7422,0;.1519,10.2735,0;
DuplicatesCHEMBL5189416_m2_s0_p7;CHEMBL5221970_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189416_m2_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189416_m2_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189416_m2_s0_p7.sdf