CompChem-Database: details for selected entry

ChEBI186125_s0 (100683)

FormulaC46H77O13P
MW869.08
InChIKeyMQUDJSOLWKNPIA-MSPQJVJNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms137
Number_Heavy_Atoms60
Number_Rings1
Number_Bonds137
Rotat_Bonds43
Unbranched_Chain19
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP7.59
logP8.3308
PSA219.32
MR238.652
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-665.97366
PM7_Total_Energy_ev-10707.18023
PM7_Electronic_Energy_ev-152303.32426
PM7_Dipole_Debye4.46758
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.261
PM7_LUMO_Energy_ev-0.749
PM7_COSMO_Area_square_ang722.2
PM7_COSMO_Volue_cubic_ang1146.18
PM7_Electron_Affinity_ev0.749
PM7_Ionization_Energy_ev9.261
PM7_Energy_Gap_ev8.512
PM7_Global_Hardness_ev4.256
PM7_Global_Softness_ev0.2349624060150376
PM7_Chemical_Potential_ev-5.005
PM7_Electronigativity_ev5.005
PM7_Back_Donation_Energy_ev-1.064
PM7_Electrophilicity_ev2.942907072368421
OPENEYE_Name[(2~{R})-2-[(~{Z})-heptadec-9-enoyl]oxy-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate
SMILESC(=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCC=CCCCCCCC)CC=CCC=CCC
Canonical_SMILESCCCCCCC/C=CCCCCCCCC(=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)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI1/C46H77O13P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-39(47)56-36-38(37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53)58-40(48)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21,23,26,28,38,41-46,49-53H,3-4,6,8-10,12,14-15,20,22,24-25,27,29-37H2,1-2H3,(H,54,55)/f/h54H
InChI_3D1S/C46H77O13P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-39(47)56-36-38(37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53)58-40(48)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21,23,26,28,38,41-46,49-53H,3-4,6,8-10,12,14-15,20,22,24-25,27,29-37H2,1-2H3,(H,54,55)/b7-5-,13-11-,18-16-,19-17-,23-21-,28-26-/t38-,41-,42-,43+,44+,45-,46-/m1/s1
AuxInfo1/1/N:21,22,27,33,9,38,7,42,25,39,5,35,3,29,23,11,1,12,2,24,4,30,6,26,36,8,40,10,43,28,41,34,37,31,32,44,45,46,13,14,15,16,17,18,19,20,47,48,50,51,52,53,54,49,55,56,59,57,58,60/E:(42,43)(44,45)(50,51)(52,53)(54,55)/F:21,22,27,33,9,38,7,42,25,39,5,35,3,29,23,11,1,12,2,24,4,30,6,26,36,8,40,10,43,28,41,34,37,31,32,44,45,46,13,14,15,16,17,18,19,20,47,48,50,51,52,53,54,55,49,56,59,57,58,60/E:(42,43)(44,45)(50,51)(52,53)/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;s15;s15;s16;s17;s18s19;;;s1s3;s2s4;s5s7;s6s8;s9s21;s10;s11;s12;s13;s14;s22;s28s31;s29;s30;s32;s33;s35;s36;s37;s38s39;s40s41;;;s44s45;d13;d14;;s15;s16;s17;s18;s19;;s13s44;s14s46;s20;s45;d49s55s58s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;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;s50;s51;s52;s53;s54;s55;/rC:11.299,11.8797,0;10.3587,12.2199,0;11.6502,9.9108,0;8.8291,10.9313,0;12.5906,9.5706,0;7.8888,11.2715,0;12.9417,7.6017,0;6.3592,9.9829,0;13.8821,7.2615,0;5.4188,10.3231,0;7.4487,-2.1749,0;7.7889,-1.2346,0;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;14.2333,5.2926,0;4.9134,-6.926,0;11.4746,10.8953,0;9.5939,11.5756,0;12.7662,8.5862,0;7.124,10.6272,0;14.0577,6.2771,0;4.6541,9.6788,0;8.093,-2.9397,0;7.1446,-.4698,0;3.1245,8.3902,0;3.2788,4.1189,0;5.6782,-6.2817,0;3.8893,9.0345,0;8.7373,-3.7045,0;6.5003,.295,0;3.9231,3.3541,0;6.4429,-5.6374,0;7.9725,-4.3488,0;5.856,1.0598,0;4.5674,2.5893,0;7.2077,-4.9931,0;5.2117,1.8245,0;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;11.6814,12.2019,0;10.2709,12.7121,0;11.2678,9.5886,0;8.9169,10.4391,0;12.973,9.8928,0;7.801,11.7637,0;12.5594,7.2795,0;6.447,9.4907,0;14.2645,7.5837,0;5.331,10.8153,0;6.9565,-2.2627,0;8.2811,-1.1468,0;-.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;13.741,5.2048,0;14.7255,5.3804,0;14.3211,4.8004,0;5.2355,-7.3084,0;4.5912,-6.5436,0;4.531,-7.2481,0;10.9824,10.8075,0;11.9669,10.9831,0;9.916,11.1932,0;9.2718,11.958,0;12.2739,8.4984,0;13.2584,8.674,0;7.4461,10.2448,0;6.8018,11.0096,0;13.5655,6.1893,0;14.5499,6.3649,0;4.9762,9.2964,0;4.3319,10.0612,0;8.4754,-2.6176,0;7.7106,-3.2619,0;6.7622,-.792,0;7.5269,-.1477,0;2.8024,8.7726,0;3.4466,8.0078,0;3.6612,4.441,0;2.8964,3.7967,0;5.356,-5.8993,0;6.0003,-6.6641,0;4.2114,8.6521,0;3.5671,9.4169,0;9.0594,-4.0869,0;9.1197,-3.3824,0;6.1179,-.0272,0;6.8827,.6171,0;4.3055,3.6762,0;3.5407,3.0319,0;6.1208,-5.255,0;6.7651,-6.0198,0;8.2946,-4.7312,0;7.6503,-3.9664,0;5.4736,.7376,0;6.2384,1.3819,0;4.9498,2.9115,0;4.185,2.2672,0;6.8856,-4.6107,0;7.5299,-5.3755,0;4.8293,1.5024,0;5.5941,2.1467,0;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;
DuplicatesChEBI186125_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186125_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186125_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186125_s0.sdf