CompChem-Database: details for selected entry

ChEBI192104_s0 (105770)

FormulaC47H88O16P2
MW971.15
InChIKeyLTEJCCMXPPUMAK-DKZRMKNFNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms153
Number_Heavy_Atoms65
Number_Rings1
Number_Bonds153
Rotat_Bonds51
Unbranched_Chain21
Chiral_Centers7
ONatoms16
HB_Donor7
HB_Acceptor11
OpenEye_HB_Donors7
OpenEye_HB_Acceptors8
Lipinski_HB_Donors7
Lipinski_HB_Acceptors16
Lipinski_Violations4
XLogP30
XLogP10.77
logP9.7339
PSA275.66
MR256.266
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-980.8603
PM7_Total_Energy_ev-12046.17679
PM7_Electronic_Energy_ev-175771.90935
PM7_Dipole_Debye3.13977
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.581
PM7_LUMO_Energy_ev-0.569
PM7_COSMO_Area_square_ang792.3
PM7_COSMO_Volue_cubic_ang1299.43
PM7_Electron_Affinity_ev0.569
PM7_Ionization_Energy_ev9.581
PM7_Energy_Gap_ev9.012
PM7_Global_Hardness_ev4.506
PM7_Global_Softness_ev0.22192632046160674
PM7_Chemical_Potential_ev-5.075
PM7_Electronigativity_ev5.075
PM7_Back_Donation_Energy_ev-1.1265
PM7_Electrophilicity_ev2.8579255437194853
OPENEYE_Name[(1~{R})-1-(hexadecanoyloxymethyl)-2-[hydroxy-[(1~{S},2~{S},3~{S},4~{R},5~{R},6~{R})-2,3,4,6-tetrahydroxy-5-phosphonooxy-cyclohexoxy]phosphoryl]oxy-ethyl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILESC(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC)CO[P@@](=O)(O[C@H]1[C@@H](O)[C@@H](O)[C@H]([C@H]([C@H]1O)OP(=O)(O)O)O)O
InChI1/C47H88O16P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h11,13,17-18,39,42-47,50-53H,3-10,12,14-16,19-38H2,1-2H3,(H,57,58)(H2,54,55,56)/f/h54-55,57H
InChI_3D1S/C47H88O16P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h11,13,17-18,39,42-47,50-53H,3-10,12,14-16,19-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b13-11-,18-17-/t39-,42+,43-,44+,45-,46-,47+/m1/s1
AuxInfo1/1/N:13,14,20,21,26,27,22,31,16,35,3,39,1,42,15,44,2,4,17,23,28,32,43,36,41,40,37,38,33,34,29,30,24,25,18,19,45,46,47,5,6,7,8,9,10,11,12,48,49,52,53,54,55,50,56,57,51,58,59,63,60,61,62,64,65/E:(54,55,56)(57,58)/F:13,14,20,21,26,27,22,31,16,35,3,39,1,42,15,44,2,4,17,23,28,32,43,36,41,40,37,38,33,34,29,30,24,25,18,19,45,46,47,5,6,7,8,9,10,11,12,48,49,52,53,54,55,56,57,50,58,51,59,63,60,61,62,64,65/E:(54,55)/rA:153cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s7;s7;;s8s10;s9s10;;;s1s2;s3;s4;s5;s6;s13;s14;s16;s17;s18;s19;s20s22;s21;s23;s24;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36s38;s37;s39;s41;s42s43;;;s45s46;d5;d6;;;s7;s8;s9;s10;;;;s5s45;s6s47;s11;s12;s46;d50s56s57s61;d51s58s62s63;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;s46;s47;s52;s53;s54;s55;s56;s57;s58;/rC:10.8312,-6.19,0;9.5426,-4.6605,0;10.4911,-7.1304,0;9.8828,-3.7201,0;1.8765,8.3195,0;2.1513,5.4572,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;10.2089,-11.2438,0;13.3482,17.9839,0;10.1869,-5.4253,0;9.5066,-7.306,0;9.2385,-2.9553,0;2.6413,8.9638,0;2.7956,4.6924,0;10.0333,-10.2594,0;12.5834,17.3396,0;9.6822,-8.2904,0;8.5942,-2.1906,0;3.4061,9.6081,0;3.4399,3.9277,0;9.8578,-9.2749,0;11.8186,16.6953,0;7.9499,-1.4258,0;4.1708,10.2524,0;4.0842,3.1629,0;11.0538,16.051,0;7.3056,-.661,0;4.9356,10.8966,0;4.7285,2.3981,0;10.2891,15.4067,0;6.6613,.1038,0;5.7004,11.5409,0;5.3728,1.6333,0;9.5243,14.7624,0;6.017,.8686,0;6.4652,12.1852,0;8.7595,14.1181,0;7.23,12.8295,0;7.9947,13.4738,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;.9361,8.6596,0;2.4915,6.3976,0;3.8224,1.0156,0;-2.5366,3.4692,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;-2.5903,1.1954,0;1.4725,3.1448,0;3.0101,-.1421,0;2.6648,1.8279,0;-2.4161,4.8783,0;2.0521,7.335,0;1.1668,5.2816,0;1.8525,.6702,0;-1.1275,3.3488,0;-1.007,4.7578,0;2.8375,.8429,0;-1.7718,4.1135,0;11.3235,-6.1022,0;9.0504,-4.7483,0;10.8132,-7.5128,0;10.375,-3.6323,0;-1.36,.5838,0;-.321,-.3833,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;.3221,2.3928,0;9.7167,-11.3316,0;10.7012,-11.156,0;10.2967,-11.7361,0;13.026,18.3663,0;13.6703,17.6015,0;13.7306,18.306,0;9.8045,-5.7474,0;10.5693,-5.1031,0;9.0144,-7.3938,0;9.4188,-6.8138,0;8.8561,-3.2775,0;9.6209,-2.6332,0;2.3191,9.3462,0;2.9634,8.5814,0;3.178,5.0146,0;2.4132,4.3703,0;10.5256,-10.1716,0;9.5411,-10.3472,0;12.9056,16.9572,0;12.2613,17.722,0;9.1899,-8.3782,0;10.1744,-8.2027,0;8.2118,-2.5127,0;8.9766,-1.8684,0;3.0839,9.9904,0;3.7282,9.2257,0;3.8223,4.2498,0;3.0575,3.6055,0;10.35,-9.1871,0;9.3655,-9.3627,0;12.1408,16.3129,0;11.4965,17.0777,0;7.5675,-1.7479,0;8.3323,-1.1036,0;3.8487,10.6347,0;4.493,9.87,0;4.4666,3.485,0;3.7018,2.8407,0;11.376,15.6686,0;10.7317,16.4334,0;6.9232,-.9831,0;7.688,-.3389,0;4.6135,11.279,0;5.2578,10.5143,0;5.1108,2.7203,0;4.3461,2.076,0;10.6112,15.0243,0;9.9669,15.7891,0;6.279,-.2184,0;7.0437,.4259,0;5.3782,11.9233,0;6.0225,11.1585,0;5.7551,1.9555,0;4.9904,1.3112,0;9.8464,14.38,0;9.2021,15.1448,0;5.6347,.5464,0;6.3994,1.1907,0;6.143,12.5676,0;6.7873,11.8028,0;9.0817,13.7357,0;8.4374,14.5005,0;6.9078,13.2119,0;7.5521,12.4471,0;8.3169,13.0914,0;7.6726,13.8562,0;.9652,7.0731,0;1.6095,6.3083,0;.0799,5.0197,0;-.5644,5.7845,0;.2004,6.4288,0;-1.9551,-1.2359,0;.9521,-1.8113,0;-2.9125,1.5778,0;1.1526,3.5291,0;3.4798,-.3135,0;2.1951,1.9993,0;-2.9083,4.7905,0;
DuplicatesChEBI192104_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192104_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192104_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192104_s0.sdf