CompChem-Database: details for selected entry

ChEBI185624_s0 (100233)

FormulaC51H95O12P
MW931.28
InChIKeyXEZJGHVRHGVCSX-VOTGCYKTNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms159
Number_Heavy_Atoms64
Number_Rings1
Number_Bonds159
Rotat_Bonds51
Unbranched_Chain22
Chiral_Centers5
ONatoms12
HB_Donor6
HB_Acceptor8
OpenEye_HB_Donors6
OpenEye_HB_Acceptors7
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP13.09
logP11.7743
PSA202.25
MR263.909
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-727.51792
PM7_Total_Energy_ev-11271.51591
PM7_Electronic_Energy_ev-174326.69943
PM7_Dipole_Debye5.44625
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.398
PM7_LUMO_Energy_ev-0.372
PM7_COSMO_Area_square_ang771.57
PM7_COSMO_Volue_cubic_ang1363.61
PM7_Electron_Affinity_ev0.372
PM7_Ionization_Energy_ev9.398
PM7_Energy_Gap_ev9.026
PM7_Global_Hardness_ev4.513
PM7_Global_Softness_ev0.22158209616662974
PM7_Chemical_Potential_ev-4.885
PM7_Electronigativity_ev4.885
PM7_Back_Donation_Energy_ev-1.12825
PM7_Electrophilicity_ev2.6438317083979617
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-[(~{Z})-icos-1-enoxy]ethyl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILESC(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCCCCCCC/C=COC[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)O)O)O
InChI1/C51H95O12P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-45(52)62-44(43-61-64(58,59)63-51-49(56)47(54)46(53)48(55)50(51)57)42-60-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,39,41,44,46-51,53-57H,3-10,12,14-16,18,20-38,40,42-43H2,1-2H3,(H,58,59)/f/h58H
InChI_3D1S/C51H95O12P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-45(52)62-44(43-61-64(58,59)63-51-49(56)47(54)46(53)48(55)50(51)57)42-60-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,39,41,44,46-51,53-57H,3-10,12,14-16,18,20-38,40,42-43H2,1-2H3,(H,58,59)/b13-11-,19-17-,41-39-/t44-,46-,47-,48+,49+,50-,51-/m1/s1
AuxInfo1/1/N:14,15,21,22,27,28,23,32,17,36,3,40,1,43,16,45,2,47,4,48,18,46,24,29,44,33,42,37,38,41,34,39,30,35,25,31,19,26,5,20,6,49,50,51,7,8,9,10,11,12,13,52,54,55,56,57,58,53,59,60,63,61,62,64/E:(47,48)(49,50)(54,55)(56,57)(58,59)/F:14,15,21,22,27,28,23,32,17,36,3,40,1,43,16,45,2,47,4,48,18,46,24,29,44,33,42,37,38,41,34,39,30,35,25,31,19,26,5,20,6,49,50,51,7,8,9,10,11,12,13,52,54,55,56,57,58,59,53,60,63,61,62,64/E:(47,48)(49,50)(54,55)(56,57)/rA:159cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;s8;s8;s9;s10;s11s12;;;s1s2;s3;s4;s5;s7;s14;s15;s17;s18;s19;s20;s21s23;s22;s24;s25;s26;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37s39;s38;s40;s42;s43;s44;s45;s46s47;;;s49s50;d7;;s8;s9;s10;s11;s12;;s6s49;s7s51;s13;s50;d53s59s62s63;s1;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;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;s47;s48;s48;s49;s49;s50;s50;s51;s54;s55;s56;s57;s58;s59;/rC:10.8312,-6.19,0;9.5426,-4.6605,0;10.4911,-7.1304,0;9.8828,-3.7201,0;2.6413,8.9638,0;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;10.2089,-11.2438,0;-14.2702,6.9633,0;10.1869,-5.4253,0;9.5066,-7.306,0;9.2385,-2.9553,0;2.4657,9.9482,0;2.7956,4.6924,0;10.0333,-10.2594,0;-13.2857,7.1389,0;9.6822,-8.2904,0;8.5942,-2.1906,0;1.4812,9.7726,0;3.4399,3.9277,0;9.8578,-9.2749,0;-12.3013,7.3145,0;7.9499,-1.4258,0;.4968,9.5971,0;4.0842,3.1629,0;-11.3168,7.49,0;7.3056,-.661,0;-.4877,9.4215,0;4.7285,2.3981,0;-10.3323,7.6656,0;6.6613,.1038,0;-1.4722,9.2459,0;5.3728,1.6333,0;-9.3479,7.8412,0;6.017,.8686,0;-2.4566,9.0703,0;-8.3634,8.0168,0;-3.4411,8.8947,0;-7.3789,8.1924,0;-4.4256,8.7191,0;-6.3945,8.368,0;-5.41,8.5436,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;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;11.3235,-6.1022,0;9.0504,-4.7483,0;10.8132,-7.5128,0;10.375,-3.6323,0;3.1115,8.7937,0;1.4063,8.4896,0;-.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;9.7167,-11.3316,0;10.7012,-11.156,0;10.2967,-11.7361,0;-14.1824,6.4711,0;-14.358,7.4555,0;-14.7624,6.8755,0;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;2.3779,10.4405,0;2.9579,10.036,0;3.178,5.0146,0;2.4132,4.3703,0;10.5256,-10.1716,0;9.5411,-10.3472,0;-13.3735,7.6311,0;-13.1979,6.6466,0;9.1899,-8.3782,0;10.1744,-8.2027,0;8.2118,-2.5127,0;8.9766,-1.8684,0;1.569,9.2804,0;1.3934,10.2649,0;3.8223,4.2498,0;3.0575,3.6055,0;10.35,-9.1871,0;9.3655,-9.3627,0;-12.3891,7.8067,0;-12.2135,6.8222,0;7.5675,-1.7479,0;8.3323,-1.1036,0;.5846,9.1048,0;.409,10.0893,0;4.4666,3.485,0;3.7018,2.8407,0;-11.4046,7.9823,0;-11.229,6.9978,0;6.9232,-.9831,0;7.688,-.3389,0;-.3999,8.9292,0;-.5755,9.9137,0;5.1108,2.7203,0;4.3461,2.076,0;-10.4201,8.1579,0;-10.2445,7.1734,0;6.279,-.2184,0;7.0437,.4259,0;-1.3844,8.7537,0;-1.56,9.7381,0;5.7551,1.9555,0;4.9904,1.3112,0;-9.4357,8.3334,0;-9.2601,7.349,0;5.6347,.5464,0;6.3994,1.1907,0;-2.3688,8.5781,0;-2.5444,9.5625,0;-8.4512,8.509,0;-8.2756,7.5246,0;-3.3533,8.4025,0;-3.5289,9.387,0;-7.4667,8.6846,0;-7.2912,7.7002,0;-4.3378,8.2269,0;-4.5133,9.2114,0;-6.4823,8.8602,0;-6.3067,7.8757,0;-5.3222,8.0513,0;-5.4978,9.0358,0;.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;
DuplicatesChEBI185624_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185624_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185624_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185624_s0.sdf