CompChem-Database: details for selected entry

ChEBI183536_s0 (98349)

FormulaC42H75O13P
MW819.02
InChIKeyQUEZLPMGEXVHTL-VQOIMOGQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms131
Number_Heavy_Atoms56
Number_Rings1
Number_Bonds131
Rotat_Bonds42
Unbranched_Chain16
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP7.58
logP7.4424
PSA219.32
MR220.846
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-718.75944
PM7_Total_Energy_ev-10190.66598
PM7_Electronic_Energy_ev-137703.6043
PM7_Dipole_Debye6.91801
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.663
PM7_LUMO_Energy_ev-0.476
PM7_COSMO_Area_square_ang697.71
PM7_COSMO_Volue_cubic_ang1104.07
PM7_Electron_Affinity_ev0.476
PM7_Ionization_Energy_ev9.663
PM7_Energy_Gap_ev9.187
PM7_Global_Hardness_ev4.5935
PM7_Global_Softness_ev0.21769892239033417
PM7_Chemical_Potential_ev-5.0695
PM7_Electronigativity_ev5.0695
PM7_Back_Donation_Energy_ev-1.148375
PM7_Electrophilicity_ev2.797412675519756
OPENEYE_Name[(1~{R})-1-[[(~{Z})-hexadec-9-enoyl]oxymethyl]-2-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-ethyl] (9~{Z},12~{Z})-heptadeca-9,12-dienoate
SMILESC(=CCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C42H75O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(44)54-34(33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49)32-52-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,14-17,34,37-42,45-49H,3-8,10,12-13,18-33H2,1-2H3,(H,50,51)/f/h50H
InChI_3D1S/C42H75O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(44)54-34(33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49)32-52-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,14-17,34,37-42,45-49H,3-8,10,12-13,18-33H2,1-2H3,(H,50,51)/b11-9-,16-14-,17-15-/t34-,37-,38-,39+,40+,41-,42-/m1/s1
AuxInfo1/1/N:15,16,24,25,26,32,18,34,3,28,1,20,17,5,2,6,4,21,19,29,27,35,33,39,38,36,37,30,31,22,23,40,41,42,7,8,9,10,11,12,13,14,43,44,46,47,48,49,50,45,51,52,55,53,54,56/E:(38,39)(40,41)(46,47)(48,49)(50,51)/F:15,16,24,25,26,32,18,34,3,28,1,20,17,5,2,6,4,21,19,29,27,35,33,39,38,36,37,30,31,22,23,40,41,42,7,8,9,10,11,12,13,14,43,44,46,47,48,49,50,51,45,52,55,53,54,56/E:(38,39)(40,41)(46,47)(48,49)/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;s9;s9;s10;s11;s12s13;;;s1s2;s3;s4;s5;s6;s7;s8;s15;s16;s18s24;s19;s20;s21;s22;s23;s25;s27;s28s32;s29;s30;s31;s33s37;s35s36;;;s40s41;d7;d8;;s9;s10;s11;s12;s13;;s7s40;s8s42;s14;s41;d45s51s54s55;s1;s2;s3;s4;s5;s6;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;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;s46;s47;s48;s49;s50;s51;/rC:8.254,-3.1309,0;6.9655,-1.6014,0;7.9139,-4.0713,0;7.3056,-.661,0;8.9351,13.1336,0;7.9947,13.4738,0;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;6.2638,-6.7689,0;13.5238,16.9994,0;7.6098,-2.3661,0;8.5582,-4.8361,0;6.6613,.1038,0;9.6999,13.7779,0;7.23,12.8295,0;2.6413,8.9638,0;2.7956,4.6924,0;7.0286,-6.1246,0;12.759,16.3551,0;7.7934,-5.4804,0;6.017,.8686,0;10.4647,14.4222,0;6.4652,12.1852,0;3.4061,9.6081,0;3.4399,3.9277,0;11.9942,15.7108,0;5.3728,1.6333,0;11.2294,15.0665,0;5.7004,11.5409,0;4.1708,10.2524,0;4.0842,3.1629,0;4.7285,2.3981,0;4.9356,10.8966,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;.9361,8.6596,0;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;8.7463,-3.0431,0;6.4732,-1.6892,0;7.4216,-4.1591,0;7.7979,-.5732,0;9.0229,12.6414,0;7.9069,13.9661,0;-.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;6.586,-7.1513,0;5.9417,-6.3866,0;5.8814,-7.0911,0;13.2016,17.3818,0;13.8459,16.617,0;13.9062,17.3216,0;7.2274,-2.6883,0;7.9921,-2.044,0;8.8803,-5.2185,0;8.9406,-4.5139,0;6.279,-.2184,0;7.0437,.4259,0;9.3777,14.1603,0;10.022,13.3956,0;7.5521,12.4471,0;6.9078,13.2119,0;2.3191,9.3462,0;2.9634,8.5814,0;3.178,5.0146,0;2.4132,4.3703,0;6.7065,-5.7423,0;7.3508,-6.507,0;13.0811,15.9727,0;12.4368,16.7375,0;8.1155,-5.8627,0;7.4712,-5.098,0;5.6347,.5464,0;6.3994,1.1907,0;10.1425,14.8046,0;10.7868,14.0398,0;6.7873,11.8028,0;6.143,12.5676,0;3.0839,9.9904,0;3.7282,9.2257,0;3.8223,4.2498,0;3.0575,3.6055,0;12.3164,15.3284,0;11.6721,16.0932,0;4.9904,1.3112,0;5.7551,1.9555,0;10.9073,15.4489,0;11.5516,14.6841,0;6.0225,11.1585,0;5.3782,11.9233,0;3.8487,10.6347,0;4.493,9.87,0;4.4666,3.485,0;3.7018,2.8407,0;4.3461,2.076,0;5.1108,2.7203,0;5.2578,10.5143,0;4.6135,11.279,0;.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;
DuplicatesChEBI183536_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183536_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183536_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183536_s0.sdf