CompChem-Database: details for selected entry

ChEBI187749_s0 (102151)

FormulaC39H69O16P
MW824.94
InChIKeyVXYKEFQDLPPXOJ-FJHJUKHRNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms125
Number_Heavy_Atoms56
Number_Rings1
Number_Bonds125
Rotat_Bonds43
Unbranched_Chain17
Chiral_Centers6
ONatoms16
HB_Donor8
HB_Acceptor12
OpenEye_HB_Donors8
OpenEye_HB_Acceptors10
Lipinski_HB_Donors8
Lipinski_HB_Acceptors16
Lipinski_Violations3
XLogP30
XLogP4.65
logP4.5316
PSA276.85
MR209.833
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-852.38224
PM7_Total_Energy_ev-10627.69792
PM7_Electronic_Energy_ev-141823.71376
PM7_Dipole_Debye6.72835
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.708
PM7_LUMO_Energy_ev-0.631
PM7_COSMO_Area_square_ang661.97
PM7_COSMO_Volue_cubic_ang1104.24
PM7_Electron_Affinity_ev0.631
PM7_Ionization_Energy_ev9.708
PM7_Energy_Gap_ev9.077
PM7_Global_Hardness_ev4.5385
PM7_Global_Softness_ev0.22033711578715434
PM7_Chemical_Potential_ev-5.1695
PM7_Electronigativity_ev5.1695
PM7_Back_Donation_Energy_ev-1.134625
PM7_Electrophilicity_ev2.9441148231794645
OPENEYE_Name(~{E},4~{R})-4-hydroxy-12-[(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethoxy]-12-oxo-dodec-2-enoic acid
SMILESC(=CC(CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O)C(=O)O
Canonical_SMILESCCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC[C@H](/C=C/C(=O)O)O)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C39H69O16P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-32(43)52-27-30(54-33(44)24-21-18-15-16-19-22-29(40)25-26-31(41)42)28-53-56(50,51)55-39-37(48)35(46)34(45)36(47)38(39)49/h9-10,25-26,29-30,34-40,45-49H,2-8,11-24,27-28H2,1H3,(H,41,42)(H,50,51)/f/h41,50H
InChI_3D1S/C39H69O16P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-32(43)52-27-30(54-33(44)24-21-18-15-16-19-22-29(40)25-26-31(41)42)28-53-56(50,51)55-39-37(48)35(46)34(45)36(47)38(39)49/h9-10,25-26,29-30,34-40,45-49H,2-8,11-24,27-28H2,1H3,(H,41,42)(H,50,51)/b10-9-,26-25+/t29-,30-,34-,35-,36+,37+,38-,39-/m1/s1
AuxInfo1/1/N:14,19,24,29,31,26,21,16,4,3,15,20,25,30,32,33,27,28,34,22,23,35,17,18,2,1,36,37,38,39,5,6,7,8,9,10,11,12,13,50,40,44,41,42,45,46,47,48,49,43,51,52,55,53,54,56/E:(35,36)(37,38)(41,42)(46,47)(48,49)(50,51)/F:14,19,24,29,31,26,21,16,4,3,15,20,25,30,32,33,27,28,34,22,23,35,17,18,2,1,36,37,38,39,5,6,7,8,9,10,11,12,13,50,44,40,41,42,45,46,47,48,49,51,43,52,55,53,54,56/E:(35,36)(37,38)(46,47)(48,49)/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;;;s8;s8;s9;s10;s11s12;;s3;s4;s6;s7;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s27;s26s29;s28;s32;s33;s34;;;s2s35;s36s37;d5;d6;d7;;s5;s8;s9;s10;s11;s12;s38;;s6s36;s7s39;s13;s37;d43s51s54s55;s1;s2;s3;s4;s8;s9;s10;s11;s12;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;s39;s44;s45;s46;s47;s48;s49;s50;s51;/rC:8.9344,-1.2502,0;7.9499,-1.4258,0;7.9947,13.4738,0;8.9351,13.1336,0;9.5787,-2.015,0;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;15.0533,18.288,0;7.23,12.8295,0;9.6999,13.7779,0;2.6413,8.9638,0;2.7956,4.6924,0;14.2885,17.6437,0;6.4652,12.1852,0;10.4647,14.4222,0;3.4061,9.6081,0;3.4399,3.9277,0;13.5238,16.9994,0;5.7004,11.5409,0;11.2294,15.0665,0;4.1708,10.2524,0;4.0842,3.1629,0;12.759,16.3551,0;4.9356,10.8966,0;11.9942,15.7108,0;4.7285,2.3981,0;5.3728,1.6333,0;6.017,.8686,0;6.6613,.1038,0;1.2873,6.6907,0;-.2422,5.4021,0;7.3056,-.661,0;.5225,6.0464,0;9.2385,-2.9553,0;.9361,8.6596,0;2.4915,6.3976,0;-2.5366,3.4692,0;10.5631,-1.8394,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;6.5409,-1.3053,0;-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;9.1045,-.78,0;7.7798,-1.896,0;7.9069,13.9661,0;9.0229,12.6414,0;-.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;14.7312,18.6704,0;15.3755,17.9056,0;15.4357,18.6101,0;7.5521,12.4471,0;6.9078,13.2119,0;9.3777,14.1603,0;10.022,13.3956,0;2.3191,9.3462,0;2.9634,8.5814,0;3.178,5.0146,0;2.4132,4.3703,0;14.6107,17.2613,0;13.9664,18.0261,0;6.7873,11.8028,0;6.143,12.5676,0;10.1425,14.8046,0;10.7868,14.0398,0;3.0839,9.9904,0;3.7282,9.2257,0;3.8223,4.2498,0;3.0575,3.6055,0;13.8459,16.617,0;13.2016,17.3818,0;6.0225,11.1585,0;5.3782,11.9233,0;10.9073,15.4489,0;11.5516,14.6841,0;3.8487,10.6347,0;4.493,9.87,0;4.4666,3.485,0;3.7018,2.8407,0;13.0811,15.9727,0;12.4368,16.7375,0;5.2578,10.5143,0;4.6135,11.279,0;11.6721,16.0932,0;12.3164,15.3284,0;5.1108,2.7203,0;4.3461,2.076,0;5.7551,1.9555,0;4.9904,1.3112,0;6.3994,1.1907,0;5.6347,.5464,0;7.0437,.4259,0;6.2789,-.2184,0;.9652,7.0731,0;1.6095,6.3083,0;.0799,5.0197,0;-.5644,5.7845,0;7.688,-.3389,0;.2004,6.4288,0;10.8853,-2.2218,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;6.6286,-1.7975,0;-2.9083,4.7905,0;
DuplicatesChEBI187749_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187749_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187749_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187749_s0.sdf