CompChem-Database: details for selected entry

ChEBI188124_s0 (102488)

FormulaC43H75O12P
MW815.03
InChIKeyOKFMVIHDFQLDAQ-VQOIMOGQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms131
Number_Heavy_Atoms56
Number_Rings1
Number_Bonds131
Rotat_Bonds41
Unbranched_Chain18
Chiral_Centers5
ONatoms12
HB_Donor6
HB_Acceptor8
OpenEye_HB_Donors6
OpenEye_HB_Acceptors7
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP7.83
logP8.2055
PSA202.25
MR224.505
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-628.18075
PM7_Total_Energy_ev-10016.44363
PM7_Electronic_Energy_ev-132402.35599
PM7_Dipole_Debye4.04819
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.417
PM7_LUMO_Energy_ev-0.392
PM7_COSMO_Area_square_ang783.96
PM7_COSMO_Volue_cubic_ang1088.4
PM7_Electron_Affinity_ev0.392
PM7_Ionization_Energy_ev9.417
PM7_Energy_Gap_ev9.025
PM7_Global_Hardness_ev4.5125
PM7_Global_Softness_ev0.22160664819944598
PM7_Chemical_Potential_ev-4.9045
PM7_Electronigativity_ev4.9045
PM7_Back_Donation_Energy_ev-1.128125
PM7_Electrophilicity_ev2.66527648199446
OPENEYE_Name[(1~{R})-1-[[(~{Z})-hexadec-1-enoxy]methyl]-2-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-ethyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate
SMILESC(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C43H75O12P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(44)54-36(34-52-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)35-53-56(50,51)55-43-41(48)39(46)38(45)40(47)42(43)49/h5,7,11,13,17,19,22,24,31,33,36,38-43,45-49H,3-4,6,8-10,12,14-16,18,20-21,23,25-30,32,34-35H2,1-2H3,(H,50,51)/f/h50H
InChI_3D1S/C43H75O12P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(44)54-36(34-52-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)35-53-56(50,51)55-43-41(48)39(46)38(45)40(47)42(43)49/h5,7,11,13,17,19,22,24,31,33,36,38-43,45-49H,3-4,6,8-10,12,14-16,18,20-21,23,25-30,32,34-35H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,24-22-,33-31-/t36-,38-,39-,40+,41+,42-,43-/m1/s1
AuxInfo1/1/N:18,19,23,27,7,31,5,33,21,35,3,37,1,39,20,40,2,38,4,22,36,6,34,8,32,24,29,28,25,30,9,26,10,41,42,43,11,12,13,14,15,16,17,44,46,47,48,49,50,45,51,52,55,53,54,56/E:(39,40)(41,42)(46,47)(48,49)(50,51)/F:18,19,23,27,7,31,5,33,21,35,3,37,1,39,20,40,2,38,4,22,36,6,34,8,32,24,29,28,25,30,9,26,10,41,42,43,11,12,13,14,15,16,17,44,46,47,48,49,50,51,45,52,55,53,54,56/E:(39,40)(41,42)(46,47)(48,49)/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;s12;s12;s13;s14;s15s16;;;s1s2;s3s5;s4s6;s7s18;s8;s9;s11;s19;s24;s25;s26s28;s27;s29;s31;s32;s33;s34;s35;s36;s37;s38s39;;;s41s42;d11;;s12;s13;s14;s15;s16;;s10s41;s11s43;s17;s42;d45s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;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;s46;s47;s48;s49;s50;s51;/rC:7.7528,-3.8801,0;6.4642,-2.3505,0;8.7373,-3.7045,0;6.8044,-1.4102,0;8.6168,-5.1136,0;5.5158,.1194,0;8.7924,-6.098,0;5.856,1.0598,0;3.1245,8.3902,0;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;7.2628,-7.3866,0;16.2896,3.6278,0;7.1085,-3.1153,0;9.3816,-4.4693,0;6.1601,-.6454,0;8.0276,-6.7423,0;5.2117,1.8245,0;4.0649,8.05,0;3.2788,4.1189,0;15.3492,3.968,0;4.5674,2.5893,0;5.0052,7.7098,0;3.9231,3.3541,0;14.4089,4.3081,0;5.9456,7.3697,0;13.4685,4.6483,0;6.886,7.0295,0;12.5281,4.9885,0;7.8263,6.6893,0;11.5878,5.3286,0;8.7667,6.3492,0;10.6474,5.6688,0;9.707,6.009,0;1.7705,6.1171,0;.241,4.8285,0;1.0057,5.4728,0;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;7.5827,-4.3503,0;5.972,-2.4383,0;8.9074,-3.2343,0;7.2966,-1.3224,0;8.1466,-4.9435,0;5.0236,.0316,0;9.2626,-6.2681,0;6.3482,1.1475,0;3.0367,8.8824,0;1.8895,7.916,0;-.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;6.9407,-7.0042,0;7.585,-7.769,0;6.8804,-7.7088,0;16.1195,3.1576,0;16.4597,4.098,0;16.7598,3.4577,0;6.7261,-3.4375,0;7.4909,-2.7932,0;9.7037,-4.8517,0;9.764,-4.1471,0;5.7777,-.9675,0;6.5425,-.3232,0;7.7054,-6.3599,0;8.3497,-7.1247,0;4.8293,1.5024,0;5.5941,2.1467,0;3.8948,7.5798,0;4.2349,8.5202,0;3.6612,4.441,0;2.8964,3.7967,0;15.5193,4.4381,0;15.1791,3.4978,0;4.185,2.2672,0;4.9498,2.9115,0;4.8351,7.2397,0;5.1753,8.18,0;4.3055,3.6762,0;3.5407,3.0319,0;14.579,4.7783,0;14.2388,3.838,0;5.7755,6.8995,0;6.1157,7.8399,0;13.6386,5.1185,0;13.2984,4.1781,0;6.7159,6.5593,0;7.056,7.4997,0;12.6982,5.4587,0;12.3581,4.5183,0;7.6562,6.2191,0;7.9964,7.1595,0;11.7579,5.7988,0;11.4177,4.8585,0;8.5966,5.879,0;8.9368,6.8193,0;10.8175,6.139,0;10.4773,5.1986,0;9.537,5.5388,0;9.8771,6.4792,0;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;
DuplicatesChEBI188124_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188124_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188124_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188124_s0.sdf