CompChem-Database: details for selected entry

ChEBI195485_s0 (108552)

FormulaC45H82O13P
MW862.11
InChIKeyLALGUHSIWLNTNW-FJPLPTLKNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms142
Number_Heavy_Atoms59
Number_Rings1
Number_Bonds142
Rotat_Bonds46
Unbranched_Chain17
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors5
OpenEye_HB_Acceptors9
Lipinski_HB_Donors5
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP9.05
logP8.8367
PSA219.32
MR235.741
ABS0.11
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-826.49122
PM7_Total_Energy_ev-10657.4221
PM7_Electronic_Energy_ev-153661.02596
PM7_Dipole_Debye18.90956
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.189
PM7_LUMO_Energy_ev2.649
PM7_COSMO_Area_square_ang715.11
PM7_COSMO_Volue_cubic_ang1165.65
PM7_Electron_Affinity_ev-2.649
PM7_Ionization_Energy_ev6.189
PM7_Energy_Gap_ev8.838
PM7_Global_Hardness_ev4.419
PM7_Global_Softness_ev0.22629554197782303
PM7_Chemical_Potential_ev-1.77
PM7_Electronigativity_ev1.77
PM7_Back_Donation_Energy_ev-1.10475
PM7_Electrophilicity_ev0.3544806517311609
OPENEYE_Name[(2~{R})-2,3-bis[[(~{Z})-octadec-9-enoyl]oxy]propyl] [(2~{R},3~{R},5~{S},6~{R})-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILESC(=CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCC=CCCCCCCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCC)CO[P@@](=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C45H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40-45,48-52H,3-16,21-36H2,1-2H3,(H,53,54)/p-1/fC45H82O13P/q-1
InChI_3D1S/C45H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40-45,48-52H,3-16,21-36H2,1-2H3,(H,53,54)/b19-17-,20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1
AuxInfo1/1/N:13,14,21,22,29,30,37,38,41,42,33,34,25,26,17,18,3,4,1,2,15,16,23,24,31,32,39,40,35,36,27,28,19,20,43,44,45,5,6,7,8,9,10,11,12,47,48,50,51,52,53,54,46,49,55,58,56,57,59/E:(41,42)(43,44)(49,50)(51,52)(53,54)/F:m/E:m/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s7;s7;s8;s9;s10s11;;;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31s35;s32s36;s33s37;s34s38;;;s43s44;;d5;d6;;s7;s8;s9;s10;s11;s5s43;s6s45;s12;s44;s46d49s57s58;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;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;s45;s50;s51;s52;s53;s54;/rC:-11.1321,13.8801,0;3.0027,13.191,0;-12.1166,13.7045,0;3.9431,12.8508,0;-5.9777,7.7618,0;-3.1155,8.0366,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-17.2709,19.8227,0;10.0613,18.0052,0;-10.4878,13.1153,0;2.238,12.5467,0;-12.7608,14.4693,0;4.7079,13.4951,0;-6.622,8.5266,0;-2.3507,8.6809,0;-16.6266,19.0579,0;9.2965,17.3609,0;-9.8435,12.3505,0;1.4732,11.9024,0;-13.4051,15.234,0;5.4727,14.1394,0;-7.2663,9.2914,0;-1.5859,9.3252,0;-15.9823,18.2932,0;8.5318,16.7166,0;-9.1992,11.5857,0;.7084,11.2581,0;-14.0494,15.9988,0;6.2374,14.7837,0;-7.9106,10.0562,0;-.8212,9.9695,0;-15.338,17.5284,0;7.767,16.0723,0;-8.5549,10.821,0;-.0564,10.6138,0;-14.6937,16.7636,0;7.0022,15.428,0;-4.349,7.1727,0;-3.0604,5.6431,0;-3.7047,6.4079,0;-1.007,4.7578,0;-6.3179,6.8215,0;-4.0559,8.3768,0;-2.5366,3.4692,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-4.9933,7.9374,0;-2.9399,7.0522,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-10.962,14.3503,0;2.9149,13.6832,0;-12.2866,13.2343,0;4.0309,12.3586,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-16.8885,20.1449,0;-17.6533,19.5006,0;-17.593,20.2051,0;9.7392,18.3876,0;10.3835,17.6228,0;10.4437,18.3273,0;-10.1054,13.4374,0;-10.8702,12.7931,0;2.5601,12.1643,0;1.9158,12.9291,0;-12.3785,14.7914,0;-13.1432,14.1471,0;4.3857,13.8775,0;5.03,13.1127,0;-7.0044,8.2045,0;-6.2396,8.8488,0;-2.6729,9.0633,0;-2.0286,8.2985,0;-17.009,18.7358,0;-16.2442,19.3801,0;9.6187,16.9785,0;8.9744,17.7433,0;-9.4611,12.6727,0;-10.2259,12.0284,0;1.7953,11.52,0;1.151,12.2848,0;-13.0227,15.5562,0;-13.7875,14.9119,0;5.1505,14.5218,0;5.7948,13.757,0;-7.6487,8.9693,0;-6.8839,9.6136,0;-1.9081,9.7076,0;-1.2638,8.9428,0;-16.3647,17.971,0;-15.5999,18.6153,0;8.8539,16.3342,0;8.2096,17.099,0;-8.8168,11.9079,0;-9.5816,11.2636,0;1.0305,10.8757,0;.3863,11.6405,0;-13.667,16.321,0;-14.4318,15.6767,0;5.9153,15.1661,0;6.5596,14.4013,0;-8.293,9.734,0;-7.5282,10.3783,0;-1.1433,10.3519,0;-.499,9.5871,0;-15.7204,17.2062,0;-14.9556,17.8505,0;8.0891,15.6899,0;7.4448,16.4547,0;-8.1725,11.1431,0;-8.9373,10.4988,0;.2658,10.2314,0;-.3785,10.9962,0;-14.3113,17.0857,0;-15.0761,16.4415,0;6.6801,15.8104,0;7.3244,15.0456,0;-4.7314,6.8505,0;-3.9666,7.4948,0;-2.678,5.9652,0;-3.4428,5.321,0;-4.0871,6.0857,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;
DuplicatesChEBI195485_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195485_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195485_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195485_s0.sdf