CompChem-Database: details for selected entry

ChEBI186097_s0 (100658)

FormulaC53H87O13P
MW963.24
InChIKeyKJGPOCLOOXBOKG-ODKGHGOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms154
Number_Heavy_Atoms67
Number_Rings1
Number_Bonds154
Rotat_Bonds48
Unbranched_Chain21
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP9.74
logP10.6135
PSA219.32
MR271.353
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-654.90174
PM7_Total_Energy_ev-11701.38004
PM7_Electronic_Energy_ev-174000.5766
PM7_Dipole_Debye3.94598
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.977
PM7_LUMO_Energy_ev-0.549
PM7_COSMO_Area_square_ang830.96
PM7_COSMO_Volue_cubic_ang1325.29
PM7_Electron_Affinity_ev0.549
PM7_Ionization_Energy_ev8.977
PM7_Energy_Gap_ev8.428
PM7_Global_Hardness_ev4.214
PM7_Global_Softness_ev0.23730422401518747
PM7_Chemical_Potential_ev-4.763
PM7_Electronigativity_ev4.763
PM7_Back_Donation_Energy_ev-1.0535
PM7_Electrophilicity_ev2.691761865211201
OPENEYE_Name[(1~{R})-1-[[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxymethyl]-2-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-ethyl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCC=CCC=CCCCCC
Canonical_SMILESCCCCC/C=CC/C=CCCCCCCCCCCCC(=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)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI1/C53H87O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(54)63-43-45(44-64-67(61,62)66-53-51(59)49(57)48(56)50(58)52(53)60)65-47(55)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23,25,29,31,35,37,45,48-53,56-60H,3-4,6,8-10,15-16,21-22,24,26-28,30,32-34,36,38-44H2,1-2H3,(H,61,62)/f/h61H
InChI_3D1S/C53H87O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(54)63-43-45(44-64-67(61,62)66-53-51(59)49(57)48(56)50(58)52(53)60)65-47(55)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23,25,29,31,35,37,45,48-53,56-60H,3-4,6,8-10,15-16,21-22,24,26-28,30,32-34,36,38-44H2,1-2H3,(H,61,62)/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,31-29-,37-35-/t45-,48-,49-,50+,51+,52-,53-/m1/s1
AuxInfo1/1/N:25,26,33,39,13,43,9,40,30,35,7,15,5,11,28,32,3,12,1,16,27,36,2,41,4,44,29,46,6,48,8,50,31,49,10,47,14,45,34,42,37,38,51,52,53,17,18,19,20,21,22,23,24,54,55,57,58,59,60,61,56,62,63,66,64,65,67/E:(49,50)(51,52)(57,58)(59,60)(61,62)/F:25,26,33,39,13,43,9,40,30,35,7,15,5,11,28,32,3,12,1,16,27,36,2,41,4,44,29,46,6,48,8,50,31,49,10,47,14,45,34,42,37,38,51,52,53,17,18,19,20,21,22,23,24,54,55,57,58,59,60,61,62,56,63,66,64,65,67/E:(49,50)(51,52)(57,58)(59,60)/rA:154cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;w9;w10;w11;w12;;;;s19;s19;s20;s21;s22s23;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s12;s13s25;s14;s15;s16;s17s34;s18;s26;s35;s36;s38;s39s40;s41;s42;s44;s45;s46;s47;s48s49;;;s51s52;d17;d18;;s19;s20;s21;s22;s23;;s17s51;s18s53;s24;s52;d56s62s65s66;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;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;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s57;s58;s59;s60;s61;s62;/rC:11.5806,13.0976,0;10.051,11.809,0;12.521,12.7574,0;9.1107,12.1492,0;14.0505,14.046,0;7.5811,10.8606,0;13.8749,15.0305,0;6.6408,11.2008,0;15.4045,16.3191,0;5.1112,9.9122,0;10.8312,-6.19,0;9.5426,-4.6605,0;15.2289,17.3035,0;4.1708,10.2524,0;10.4911,-7.1304,0;9.8828,-3.7201,0;1.8765,8.3195,0;2.1513,5.4572,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;16.7585,18.5921,0;10.2089,-11.2438,0;10.8158,12.4533,0;13.2857,13.4017,0;8.3459,11.5049,0;14.6397,15.6748,0;5.876,10.5565,0;10.1869,-5.4253,0;15.9937,17.9478,0;3.4061,9.6081,0;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;9.6822,-8.2904,0;8.5942,-2.1906,0;3.4399,3.9277,0;9.8578,-9.2749,0;7.9499,-1.4258,0;4.0842,3.1629,0;7.3056,-.661,0;4.7285,2.3981,0;6.6613,.1038,0;5.3728,1.6333,0;6.017,.8686,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;.9361,8.6596,0;2.4915,6.3976,0;-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;-2.4161,4.8783,0;2.0521,7.335,0;1.1668,5.2816,0;-1.1275,3.3488,0;-1.007,4.7578,0;-1.7718,4.1135,0;11.4928,13.5898,0;10.1388,11.3168,0;12.6088,12.2652,0;9.0229,12.6414,0;14.5207,13.8759,0;7.6689,10.3684,0;13.4048,15.2006,0;6.553,11.693,0;15.8747,16.149,0;5.199,9.4199,0;11.3235,-6.1022,0;9.0504,-4.7483,0;14.7587,17.4736,0;4.083,10.7446,0;10.8132,-7.5128,0;10.375,-3.6323,0;-.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;17.0806,18.2097,0;16.4363,18.9745,0;17.1409,18.9143,0;9.7167,-11.3316,0;10.7012,-11.156,0;10.2967,-11.7361,0;11.138,12.0709,0;10.4937,12.8357,0;13.6079,13.0193,0;12.9636,13.7841,0;8.668,11.1225,0;8.0238,11.8873,0;14.9619,15.2924,0;14.3176,16.0572,0;6.1981,10.1741,0;5.5538,10.9389,0;9.8045,-5.7474,0;10.5693,-5.1031,0;16.3158,17.5654,0;15.6715,18.3302,0;3.7282,9.2257,0;3.0839,9.9904,0;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;9.1899,-8.3782,0;10.1744,-8.2027,0;8.2118,-2.5127,0;8.9766,-1.8684,0;3.8223,4.2498,0;3.0575,3.6055,0;10.35,-9.1871,0;9.3655,-9.3627,0;7.5675,-1.7479,0;8.3323,-1.1036,0;4.4666,3.485,0;3.7018,2.8407,0;6.9232,-.9831,0;7.688,-.3389,0;5.1108,2.7203,0;4.3461,2.076,0;6.279,-.2184,0;7.0437,.4259,0;5.7551,1.9555,0;4.9904,1.3112,0;5.6347,.5464,0;6.3994,1.1907,0;.9652,7.0731,0;1.6095,6.3083,0;.0799,5.0197,0;-.5644,5.7845,0;.2004,6.4288,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-2.9083,4.7905,0;
DuplicatesChEBI186097_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186097_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186097_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186097_s0.sdf