CompChem-Database: details for selected entry

ChEBI187168_s0 (101610)

FormulaC46H82O16P2
MW953.09
InChIKeyWSLBJQQQZZTFBA-UAVNWBAYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms146
Number_Heavy_Atoms64
Number_Rings1
Number_Bonds146
Rotat_Bonds48
Unbranched_Chain19
Chiral_Centers5
ONatoms16
HB_Donor7
HB_Acceptor11
OpenEye_HB_Donors7
OpenEye_HB_Acceptors8
Lipinski_HB_Donors7
Lipinski_HB_Acceptors16
Lipinski_Violations4
XLogP30
XLogP8.96
logP8.8958
PSA275.66
MR250.511
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-925.81035
PM7_Total_Energy_ev-11840.75802
PM7_Electronic_Energy_ev-179123.90308
PM7_Dipole_Debye4.87263
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.505
PM7_LUMO_Energy_ev-0.736
PM7_COSMO_Area_square_ang717.65
PM7_COSMO_Volue_cubic_ang1271.2
PM7_Electron_Affinity_ev0.736
PM7_Ionization_Energy_ev9.505
PM7_Energy_Gap_ev8.769
PM7_Global_Hardness_ev4.3845
PM7_Global_Softness_ev0.22807617744326605
PM7_Chemical_Potential_ev-5.1205
PM7_Electronigativity_ev5.1205
PM7_Back_Donation_Energy_ev-1.096125
PM7_Electrophilicity_ev2.9900239765081538
OPENEYE_Name[(1~{R})-1-(heptadecanoyloxymethyl)-2-[hydroxy-[(2~{S},3~{S},5~{R},6~{R})-2,3,5,6-tetrahydroxy-4-phosphonooxy-cyclohexoxy]phosphoryl]oxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate
SMILESC(=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)OP(=O)(O)O)O)O)CC=CCC=CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)OP(=O)(O)O)O
InChI1/C46H82O16P2/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)60-38(36-58-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2)37-59-64(56,57)62-46-43(51)41(49)45(42(50)44(46)52)61-63(53,54)55/h11,13,17,19,21,23,27,29,38,41-46,49-52H,3-10,12,14-16,18,20,22,24-26,28,30-37H2,1-2H3,(H,56,57)(H2,53,54,55)/f/h53-54,56H
InChI_3D1S/C46H82O16P2/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)60-38(36-58-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2)37-59-64(56,57)62-46-43(51)41(49)45(42(50)44(46)52)61-63(53,54)55/h11,13,17,19,21,23,27,29,38,41-46,49-52H,3-10,12,14-16,18,20,22,24-26,28,30-37H2,1-2H3,(H,56,57)(H2,53,54,55)/b13-11-,19-17-,23-21-,29-27-/t38-,41-,42+,43-,44+,45+,46+/m1/s1
AuxInfo1/1/N:17,18,26,27,31,32,29,34,23,36,8,38,6,40,21,42,4,43,2,19,1,41,3,39,20,37,5,35,7,33,22,30,28,24,25,44,45,46,9,10,11,12,13,14,15,16,47,48,51,52,53,54,49,55,56,50,57,58,62,59,60,61,63,64/E:(41,42)(43,44)(49,50)(51,52)(53,54,55)(56,57)/F:17,18,26,27,31,32,29,34,23,36,8,38,6,40,21,42,4,43,2,19,1,41,3,39,20,37,5,35,7,33,22,30,28,24,25,44,45,46,9,10,11,12,13,14,15,16,47,48,51,52,53,54,55,56,49,57,50,58,62,59,60,61,63,64/E:(41,42)(43,44)(49,50)(51,52)(53,54)/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s11;s12;s11s12;s13s14;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s17;s18;s22s25;s23;s24;s26s29;s27;s30;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41s42;;;s44s45;d9;d10;;;s11;s12;s13;s14;;;;s9s44;s10s46;s15;s16;s45;d49s55s56s60;d50s57s61s62;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;s45;s46;s51;s52;s53;s54;s55;s56;s57;/rC:-5.1331,11.4155,0;-6.5421,11.536,0;-4.1486,11.5911,0;-7.4825,11.8761,0;-2.86,10.0615,0;-9.0121,10.5876,0;-1.8755,10.2371,0;-9.9524,10.9277,0;3.4757,6.4213,0;.7016,7.178,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-13.7763,7.7063,0;15.7121,16.7299,0;-5.7774,12.1803,0;-3.5043,10.8263,0;-8.2473,11.2318,0;-1.2313,9.4723,0;-10.7172,10.2834,0;4.2404,7.0655,0;.0573,7.9428,0;-13.0115,8.3506,0;14.9473,16.0856,0;-.587,8.7075,0;-11.482,9.6391,0;5.0052,7.7098,0;-12.2468,8.9948,0;14.1826,15.4413,0;5.77,8.3541,0;13.4178,14.7971,0;6.5348,8.9984,0;12.653,14.1528,0;7.2996,9.6427,0;11.8882,13.5085,0;8.0643,10.287,0;11.1235,12.8642,0;8.8291,10.9313,0;10.3587,12.2199,0;9.5939,11.5756,0;1.7705,6.1171,0;.241,4.8285,0;1.0057,5.4728,0;3.6513,5.4368,0;1.6861,7.3536,0;2.4077,-2.875,0;-2.0534,2.8957,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;.999,-2.7504,0;2.5323,-1.4663,0;-1.9329,4.3047,0;2.5353,6.7614,0;.3615,6.2376,0;1.1236,-1.3417,0;-.6443,2.7752,0;-.5238,4.1843,0;1.7656,-2.1083,0;-1.2886,3.54,0;-5.3031,10.9453,0;-6.4543,11.0437,0;-3.9785,12.0612,0;-7.5703,12.3684,0;-3.0301,9.5913,0;-8.9243,10.0953,0;-1.7055,10.7073,0;-10.0402,11.42,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.3221,2.3928,0;-13.4542,7.3239,0;-14.0985,8.0887,0;-14.1587,7.3841,0;16.0343,16.3475,0;15.39,17.1123,0;16.0945,17.0521,0;-6.0995,12.5627,0;-5.395,12.5024,0;-3.8867,10.5041,0;-3.1219,11.1484,0;-7.9251,10.8495,0;-8.5694,11.6142,0;-1.6136,9.1502,0;-.8489,9.7945,0;-10.395,9.901,0;-11.0393,10.6658,0;4.5626,6.6832,0;3.9183,7.4479,0;.4397,8.2649,0;-.3251,7.6206,0;-13.3337,8.7329,0;-12.6894,7.9682,0;14.6252,16.468,0;15.2695,15.7033,0;-.9693,8.3854,0;-.2046,9.0297,0;-11.1598,9.2568,0;-11.8041,10.0215,0;5.3274,7.3274,0;4.6831,8.0922,0;-12.5689,9.3772,0;-11.9246,8.6125,0;13.8604,15.8237,0;14.5047,15.059,0;6.0922,7.9717,0;5.4479,8.7365,0;13.0956,15.1794,0;13.7399,14.4147,0;6.8569,8.616,0;6.2126,9.3808,0;12.3309,14.5352,0;12.9752,13.7704,0;7.6217,9.2603,0;6.9774,10.0251,0;11.5661,13.8909,0;12.2104,13.1261,0;8.3865,9.9046,0;7.7422,10.6694,0;10.8013,13.2466,0;11.4456,12.4818,0;9.1513,10.5489,0;8.507,11.3137,0;10.0365,12.6023,0;10.6808,11.8375,0;9.916,11.1932,0;9.2718,11.958,0;2.0927,5.7347,0;1.4484,6.4995,0;-.0812,5.2109,0;.5631,4.4462,0;1.3279,5.0904,0;-1.9551,-1.2359,0;2.7627,1.2694,0;-2.9125,1.5778,0;1.9652,3.2297,0;1.0853,-3.2429,0;2.4459,-.9738,0;-2.4251,4.2169,0;
DuplicatesChEBI187168_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187168_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187168_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187168_s0.sdf