CompChem-Database: details for selected entry

ChEBI191364_s0 (105194)

FormulaC45H78O13P
MW858.08
InChIKeyGOWNAKLKHNFBLL-YIZUEGFFNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms138
Number_Heavy_Atoms59
Number_Rings1
Number_Bonds138
Rotat_Bonds44
Unbranched_Chain17
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors5
OpenEye_HB_Acceptors9
Lipinski_HB_Donors5
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP7.74
logP8.3887
PSA219.32
MR234.793
ABS0.11
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-771.75679
PM7_Total_Energy_ev-10601.98165
PM7_Electronic_Energy_ev-148587.67907
PM7_Dipole_Debye17.88388
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-5.978
PM7_LUMO_Energy_ev2.468
PM7_COSMO_Area_square_ang761.41
PM7_COSMO_Volue_cubic_ang1167.24
PM7_Electron_Affinity_ev-2.468
PM7_Ionization_Energy_ev5.978
PM7_Energy_Gap_ev8.446
PM7_Global_Hardness_ev4.223
PM7_Global_Softness_ev0.23679848448969926
PM7_Chemical_Potential_ev-1.755
PM7_Electronigativity_ev1.755
PM7_Back_Donation_Energy_ev-1.05575
PM7_Electrophilicity_ev0.36467262609519296
OPENEYE_Name[(2~{R})-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-3-[(~{Z})-octadec-9-enoyl]oxy-propyl] [(2~{R},3~{S},5~{R},6~{R})-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILESC(=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O)CC=CCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)CO[P@@](=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C45H79O13P/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/h6,8,12,14,17-20,37,40-45,48-52H,3-5,7,9-11,13,15-16,21-36H2,1-2H3,(H,53,54)/p-1/fC45H78O13P/q-1
InChI_3D1S/C45H79O13P/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/h6,8,12,14,17-20,37,40-45,48-52H,3-5,7,9-11,13,15-16,21-36H2,1-2H3,(H,53,54)/b8-6-,14-12-,19-17-,20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1
AuxInfo1/1/N:18,17,27,21,33,5,39,3,42,19,36,1,30,2,24,20,8,4,7,6,23,22,29,28,35,34,41,40,37,38,31,32,25,26,43,44,45,9,10,11,12,13,14,15,16,47,48,50,51,52,53,54,46,49,55,58,56,57,59/E:(41,42)(43,44)(49,50)(51,52)(53,54)/F:m/E:m/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;s11;s11;s12;s13;s14s15;;;s1s3;s2s4;s5s17;s6;s7;s8;s9;s10;s18;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34s38;s35s37;s36s39;;;s43s44;;d9;d10;;s11;s12;s13;s14;s15;s9s43;s10s45;s16;s44;s46d49s57s58;s1;s2;s3;s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;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:6.413,13.7992,0;5.4727,14.1394,0;6.7642,11.8303,0;3.9431,12.8508,0;7.7046,11.4901,0;3.0027,13.191,0;-11.1321,13.8801,0;-12.1166,13.7045,0;-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;8.0557,9.5212,0;-17.2709,19.8227,0;6.5886,12.8148,0;4.7079,13.4951,0;7.8801,10.5057,0;2.238,12.5467,0;-10.4878,13.1153,0;-12.7608,14.4693,0;-6.622,8.5266,0;-2.3507,8.6809,0;-16.6266,19.0579,0;1.4732,11.9024,0;-9.8435,12.3505,0;-13.4051,15.234,0;-7.2663,9.2914,0;-1.5859,9.3252,0;-15.9823,18.2932,0;.7084,11.2581,0;-9.1992,11.5857,0;-14.0494,15.9988,0;-7.9106,10.0562,0;-.8212,9.9695,0;-15.338,17.5284,0;-.0564,10.6138,0;-8.5549,10.821,0;-14.6937,16.7636,0;-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;6.7954,14.1214,0;5.3849,14.6316,0;6.3818,11.5082,0;4.0309,12.3586,0;8.0869,11.8123,0;2.9149,13.6832,0;-10.962,14.3503,0;-12.2866,13.2343,0;-.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;7.5635,9.4334,0;8.548,9.609,0;8.1435,9.029,0;-16.8885,20.1449,0;-17.6533,19.5006,0;-17.593,20.2051,0;6.0964,12.727,0;7.0808,12.9026,0;5.03,13.1127,0;4.3857,13.8775,0;7.3879,10.4179,0;8.3724,10.5935,0;2.5601,12.1643,0;1.9158,12.9291,0;-10.1054,13.4374,0;-10.8702,12.7931,0;-12.3785,14.7914,0;-13.1432,14.1471,0;-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;1.7953,11.52,0;1.151,12.2848,0;-9.4611,12.6727,0;-10.2259,12.0284,0;-13.0227,15.5562,0;-13.7875,14.9119,0;-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;1.0305,10.8757,0;.3863,11.6405,0;-8.8168,11.9079,0;-9.5816,11.2636,0;-13.667,16.321,0;-14.4318,15.6767,0;-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;.2658,10.2314,0;-.3785,10.9962,0;-8.1725,11.1431,0;-8.9373,10.4988,0;-14.3113,17.0857,0;-15.0761,16.4415,0;-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;
DuplicatesChEBI191364_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191364_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191364_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191364_s0.sdf