CompChem-Database: details for selected entry

ChEBI185971_s0 (100548)

FormulaC53H95O13P
MW971.3
InChIKeyUHOFOYDZSIBJRT-ODKGHGOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms162
Number_Heavy_Atoms67
Number_Rings1
Number_Bonds162
Rotat_Bonds52
Unbranched_Chain21
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP12.77
logP11.5095
PSA219.32
MR273.249
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-753.27454
PM7_Total_Energy_ev-11812.48237
PM7_Electronic_Energy_ev-171388.41658
PM7_Dipole_Debye7.75564
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.586
PM7_LUMO_Energy_ev-0.447
PM7_COSMO_Area_square_ang923.92
PM7_COSMO_Volue_cubic_ang1314.64
PM7_Electron_Affinity_ev0.447
PM7_Ionization_Energy_ev9.586
PM7_Energy_Gap_ev9.139
PM7_Global_Hardness_ev4.5695
PM7_Global_Softness_ev0.218842324105482
PM7_Chemical_Potential_ev-5.0165
PM7_Electronigativity_ev5.0165
PM7_Back_Donation_Energy_ev-1.142375
PM7_Electrophilicity_ev2.7536133329685963
OPENEYE_Name[(1~{R})-1-[[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxymethyl]-2-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-ethyl] docosanoate
SMILESC(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCC(=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)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI1/C53H95O13P/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/h11,13,17,19,23,25,29,31,45,48-53,56-60H,3-10,12,14-16,18,20-22,24,26-28,30,32-44H2,1-2H3,(H,61,62)/f/h61H
InChI_3D1S/C53H95O13P/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/h11,13,17,19,23,25,29,31,45,48-53,56-60H,3-10,12,14-16,18,20-22,24,26-28,30,32-44H2,1-2H3,(H,61,62)/b13-11-,19-17-,25-23-,31-29-/t45-,48-,49-,50+,51+,52-,53-/m1/s1
AuxInfo1/1/N:17,18,26,27,32,33,28,36,22,38,7,40,5,42,20,44,3,46,1,48,19,50,2,49,4,47,21,45,6,43,8,41,23,39,29,37,34,35,30,31,24,25,51,52,53,9,10,11,12,13,14,15,16,54,55,57,58,59,60,61,56,62,63,66,64,65,67/E:(49,50)(51,52)(57,58)(59,60)(61,62)/F:17,18,26,27,32,33,28,36,22,38,7,40,5,42,20,44,3,46,1,48,19,50,2,49,4,47,21,45,6,43,8,41,23,39,29,37,34,35,30,31,24,25,51,52,53,9,10,11,12,13,14,15,16,54,55,57,58,59,60,61,62,56,63,66,64,65,67/E:(49,50)(51,52)(57,58)(59,60)/rA:162cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;s11;s11;s12;s13;s14s15;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s17;s18;s22;s23;s24;s25;s26s28;s27;s29s30;s31;s33;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48s49;;;s51s52;d9;d10;;s11;s12;s13;s14;s15;;s9s51;s10s53;s16;s52;d56s62s65s66;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;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s57;s58;s59;s60;s61;s62;/rC:11.8882,13.5085,0;10.3587,12.2199,0;12.8286,13.1683,0;9.4183,12.5601,0;14.3582,14.4569,0;7.8888,11.2715,0;15.2985,14.1167,0;6.9484,11.6116,0;2.3597,7.7459,0;2.6345,4.8836,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;19.1224,17.3382,0;16.1647,-11.1767,0;11.1235,12.8642,0;13.5934,13.8126,0;8.6535,11.9158,0;16.0633,14.761,0;6.1836,10.9674,0;3.1245,8.3902,0;3.2788,4.1189,0;18.3576,16.6939,0;15.5204,-10.4119,0;16.8281,15.4053,0;5.4188,10.3231,0;3.8893,9.0345,0;3.9231,3.3541,0;17.5929,16.0496,0;14.8761,-9.6472,0;4.6541,9.6788,0;4.5674,2.5893,0;14.2318,-8.8824,0;5.2117,1.8245,0;13.5875,-8.1176,0;5.856,1.0598,0;12.9432,-7.3528,0;6.5003,.295,0;12.2989,-6.588,0;7.1446,-.4698,0;11.6546,-5.8233,0;7.7889,-1.2346,0;11.0103,-5.0585,0;8.4331,-1.9994,0;10.366,-4.2937,0;9.0774,-2.7641,0;9.7217,-3.5289,0;1.7705,6.1171,0;.241,4.8285,0;1.0057,5.4728,0;1.4194,8.0861,0;2.9747,5.824,0;-2.0534,2.8957,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.9329,4.3047,0;2.5353,6.7614,0;1.65,4.7081,0;-.6443,2.7752,0;-.5238,4.1843,0;-1.2886,3.54,0;11.8004,14.0007,0;10.4465,11.7277,0;12.9164,12.6761,0;9.3305,13.0523,0;14.2704,14.9491,0;7.9765,10.7792,0;15.3863,13.6245,0;6.8606,12.1039,0;-.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;18.8003,17.7206,0;19.4446,16.9558,0;19.5048,17.6603,0;16.547,-10.8546,0;15.7823,-11.4989,0;16.4868,-11.5591,0;11.4456,12.4818,0;10.8013,13.2466,0;13.2712,14.195,0;13.9155,13.4302,0;8.9757,11.5334,0;8.3314,12.2982,0;15.7411,15.1434,0;16.3854,14.3786,0;6.5058,10.585,0;5.8615,11.3497,0;2.8024,8.7726,0;3.4466,8.0078,0;3.6612,4.441,0;2.8964,3.7967,0;18.6798,16.3115,0;18.0355,17.0763,0;15.138,-10.7341,0;15.9028,-10.0898,0;16.5059,15.7877,0;17.1502,15.0229,0;5.741,9.9407,0;5.0967,10.7055,0;3.5671,9.4169,0;4.2114,8.6521,0;4.3055,3.6762,0;3.5407,3.0319,0;17.915,15.6672,0;17.2707,16.432,0;14.4937,-9.9693,0;15.2585,-9.325,0;4.9762,9.2964,0;4.3319,10.0612,0;4.9498,2.9115,0;4.185,2.2672,0;13.8494,-9.2045,0;14.6142,-8.5602,0;5.5941,2.1467,0;4.8293,1.5024,0;13.2051,-8.4397,0;13.9699,-7.7954,0;6.2384,1.3819,0;5.4736,.7376,0;12.5608,-7.675,0;13.3256,-7.0307,0;6.8827,.6171,0;6.1179,-.0272,0;11.9165,-6.9102,0;12.6813,-6.2659,0;7.5269,-.1477,0;6.7622,-.792,0;11.2722,-6.1454,0;12.037,-5.5011,0;8.1712,-.9124,0;7.4065,-1.5567,0;10.6279,-5.3806,0;11.3927,-4.7363,0;8.8155,-1.6772,0;8.0508,-2.3215,0;9.9836,-4.6158,0;10.7484,-3.9716,0;9.4598,-2.442,0;8.695,-3.0863,0;9.3393,-3.8511,0;10.1041,-3.2068,0;1.4484,6.4995,0;2.0927,5.7347,0;.5631,4.4462,0;-.0812,5.2109,0;.6836,5.8552,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-2.4251,4.2169,0;
DuplicatesChEBI185971_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185971_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185971_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185971_s0.sdf