CompChem-Database: details for selected entry

ChEBI189591_s0_p7 (103780)

FormulaC46H84O13P
MW876.14
InChIKeyCEDNJLDZJZMNSC-CLWXWUIPNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms145
Number_Heavy_Atoms60
Number_Rings1
Number_Bonds145
Rotat_Bonds47
Unbranched_Chain19
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors5
OpenEye_HB_Acceptors9
Lipinski_HB_Donors5
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP9.55
logP9.2268
PSA219.32
MR240.548
ABS0.11
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-824.89724
PM7_Total_Energy_ev-10807.366
PM7_Electronic_Energy_ev-153087.50689
PM7_Dipole_Debye5.10585
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.188
PM7_LUMO_Energy_ev2.888
PM7_COSMO_Area_square_ang793.92
PM7_COSMO_Volue_cubic_ang1188.31
PM7_Electron_Affinity_ev-2.888
PM7_Ionization_Energy_ev6.188
PM7_Energy_Gap_ev9.076
PM7_Global_Hardness_ev4.538
PM7_Global_Softness_ev0.22036139268400176
PM7_Chemical_Potential_ev-1.65
PM7_Electronigativity_ev1.65
PM7_Back_Donation_Energy_ev-1.1345
PM7_Electrophilicity_ev0.2999669457910974
OPENEYE_Name[(2~{R})-3-[(~{Z})-heptadec-9-enoyl]oxy-2-[(~{Z})-icos-11-enoyl]oxy-propyl] [(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILESC(=CCCCCCCCC(=O)OCC(COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCC=CCCCCCCCC)CCCCCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O)COC(=O)CCCCCCC/C=CCCCCCCC
InChI1/C46H85O13P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)58-38(37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53)36-56-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h16-19,38,41-46,49-53H,3-15,20-37H2,1-2H3,(H,54,55)/p-1/fC46H84O13P/q-1
InChI_3D1S/C46H85O13P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)58-38(37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53)36-56-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h16-19,38,41-46,49-53H,3-15,20-37H2,1-2H3,(H,54,55)/b18-16-,19-17-/t38-,41-,42-,43+,44+,45-,46-/m1/s1
AuxInfo1/1/N:14,13,22,21,30,29,38,37,40,31,33,23,25,15,17,1,3,2,4,18,26,16,34,24,41,32,43,39,42,35,36,27,28,19,20,44,45,46,5,6,7,8,9,10,11,12,47,48,50,51,52,53,54,49,55,56,59,57,58,60/E:(42,43)(44,45)(50,51)(52,53)(54,55)/F:m/E:m/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;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;s29s31;s30;s32s35;s33s38;s34;s36;s41s42;;;s44s45;d5;d6;;s7;s8;s9;s10;s11;;s5s44;s6s46;s12;s45;d49s55s58s59;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;s45;s46;s50;s51;s52;s53;s54;/rC:-12.1166,13.7045,0;-11.1321,13.8801,0;5.4727,14.1394,0;4.5323,14.4796,0;-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;-16.6266,19.0579,0;11.5909,19.2937,0;-12.7608,14.4693,0;-10.4878,13.1153,0;6.2374,14.7837,0;3.7675,13.8353,0;-6.622,8.5266,0;-2.3507,8.6809,0;-15.9823,18.2932,0;10.8261,18.6495,0;-13.4051,15.234,0;-9.8435,12.3505,0;7.0022,15.428,0;3.0027,13.191,0;-7.2663,9.2914,0;-1.5859,9.3252,0;-15.338,17.5284,0;10.0613,18.0052,0;-14.0494,15.9988,0;-9.1992,11.5857,0;7.767,16.0723,0;2.238,12.5467,0;-7.9106,10.0562,0;-.8212,9.9695,0;-14.6937,16.7636,0;9.2965,17.3609,0;-8.5549,10.821,0;8.5318,16.7166,0;1.4732,11.9024,0;-.0564,10.6138,0;.7084,11.2581,0;-4.349,7.1727,0;-3.0604,5.6431,0;-3.7047,6.4079,0;-6.3179,6.8215,0;-4.0559,8.3768,0;-1.007,4.7578,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-2.5366,3.4692,0;-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;-12.2866,13.2343,0;-10.962,14.3503,0;5.5604,13.6472,0;4.4445,14.9718,0;-.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;-16.2442,19.3801,0;-17.009,18.7358,0;-16.9488,19.4403,0;11.2687,19.6761,0;11.913,18.9114,0;11.9733,19.6159,0;-12.3785,14.7914,0;-13.1432,14.1471,0;-10.1054,13.4374,0;-10.8702,12.7931,0;5.9153,15.1661,0;6.5596,14.4013,0;4.0897,13.4529,0;3.4454,14.2177,0;-7.0044,8.2045,0;-6.2396,8.8488,0;-2.6729,9.0633,0;-2.0286,8.2985,0;-16.3647,17.971,0;-15.5999,18.6153,0;11.1482,18.2671,0;10.504,19.0318,0;-13.0227,15.5562,0;-13.7875,14.9119,0;-9.4611,12.6727,0;-10.2259,12.0284,0;6.6801,15.8104,0;7.3244,15.0456,0;3.3249,12.8086,0;2.6806,13.5734,0;-7.6487,8.9693,0;-6.8839,9.6136,0;-1.9081,9.7076,0;-1.2638,8.9428,0;-15.7204,17.2062,0;-14.9556,17.8505,0;10.3835,17.6228,0;9.7392,18.3875,0;-13.667,16.321,0;-14.4318,15.6767,0;-8.8168,11.9079,0;-9.5816,11.2636,0;7.4448,16.4547,0;8.0891,15.6899,0;2.5601,12.1643,0;1.9158,12.9291,0;-8.293,9.734,0;-7.5282,10.3783,0;-1.1433,10.3519,0;-.499,9.5871,0;-15.0761,16.4415,0;-14.3113,17.0857,0;9.6187,16.9785,0;8.9744,17.7433,0;-8.1725,11.1431,0;-8.9373,10.4988,0;8.2096,17.099,0;8.8539,16.3342,0;1.7953,11.52,0;1.151,12.2848,0;-.3785,10.9962,0;.2658,10.2314,0;1.0305,10.8757,0;.3863,11.6405,0;-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;
DuplicatesChEBI189591_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189591_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189591_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189591_s0_p7.sdf