CompChem-Database: details for selected entry

ChEBI190207_s0 (104301)

FormulaC43H77O13P
MW833.05
InChIKeyUHAJRYVOXHROHT-HMRFDABBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms134
Number_Heavy_Atoms57
Number_Rings1
Number_Bonds134
Rotat_Bonds43
Unbranched_Chain17
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP8.48
logP7.8325
PSA219.32
MR225.653
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-725.26175
PM7_Total_Energy_ev-10340.69357
PM7_Electronic_Energy_ev-136196.08023
PM7_Dipole_Debye4.56101
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.524
PM7_LUMO_Energy_ev-0.724
PM7_COSMO_Area_square_ang767.56
PM7_COSMO_Volue_cubic_ang1124.66
PM7_Electron_Affinity_ev0.724
PM7_Ionization_Energy_ev9.524
PM7_Energy_Gap_ev8.8
PM7_Global_Hardness_ev4.4
PM7_Global_Softness_ev0.22727272727272727
PM7_Chemical_Potential_ev-5.124
PM7_Electronigativity_ev5.124
PM7_Back_Donation_Energy_ev-1.1
PM7_Electrophilicity_ev2.9835654545454546
OPENEYE_Name[(1~{R})-1-(hexadecanoyloxymethyl)-2-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-ethyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate
SMILESC(=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)CC=CCC
Canonical_SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/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/C43H77O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,35,38-43,46-50H,3-4,6,8-10,12,14-16,19-34H2,1-2H3,(H,51,52)/f/h51H
InChI_3D1S/C43H77O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,35,38-43,46-50H,3-4,6,8-10,12,14-16,19-34H2,1-2H3,(H,51,52)/b7-5-,13-11-,18-17-/t35-,38-,39-,40+,41+,42-,43-/m1/s1
AuxInfo1/1/N:15,16,19,23,5,27,3,31,17,34,1,36,2,38,18,40,4,6,39,20,37,24,35,28,33,32,29,30,25,26,21,22,41,42,43,7,8,9,10,11,12,13,14,44,45,47,48,49,50,51,46,52,53,56,54,55,57/E:(39,40)(41,42)(47,48)(49,50)(51,52)/F:15,16,19,23,5,27,3,31,17,34,1,36,2,38,18,40,4,6,39,20,37,24,35,28,33,32,29,30,25,26,21,22,41,42,43,7,8,9,10,11,12,13,14,44,45,47,48,49,50,51,52,46,53,56,54,55,57/E:(39,40)(41,42)(47,48)(49,50)/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;s9;s9;s10;s11;s12s13;;;s1s3;s2s4;s5s15;s6;s7;s8;s16;s20;s21;s22;s23;s24;s25;s26;s27;s28s30;s29;s31;s33;s34;s35;s36;s37;s38s39;;;s41s42;d7;d8;;s9;s10;s11;s12;s13;;s7s41;s8s43;s14;s42;d46s52s55s56;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;s42;s43;s47;s48;s49;s50;s51;s52;/rC:7.9139,-4.0713,0;8.254,-3.1309,0;9.2025,-5.6008,0;6.9655,-1.6014,0;10.1869,-5.4253,0;7.3056,-.661,0;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;11.4755,-6.9548,0;13.3482,17.9839,0;8.5582,-4.8361,0;7.6098,-2.3661,0;10.8312,-6.19,0;6.6613,.1038,0;2.6413,8.9638,0;2.7956,4.6924,0;12.5834,17.3396,0;6.017,.8686,0;3.4061,9.6081,0;3.4399,3.9277,0;11.8186,16.6953,0;5.3728,1.6333,0;4.1708,10.2524,0;4.0842,3.1629,0;11.0538,16.051,0;4.7285,2.3981,0;4.9356,10.8966,0;10.2891,15.4067,0;5.7004,11.5409,0;9.5243,14.7624,0;6.4652,12.1852,0;8.7595,14.1181,0;7.23,12.8295,0;7.9947,13.4738,0;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;7.4216,-4.1591,0;8.7463,-3.0431,0;9.0324,-6.071,0;6.4732,-1.6892,0;10.357,-4.9551,0;7.7979,-.5732,0;-.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;11.0931,-7.277,0;11.8579,-6.6327,0;11.7977,-7.3372,0;13.026,18.3663,0;13.6703,17.6015,0;13.7306,18.306,0;8.1758,-5.1582,0;8.9406,-4.5139,0;7.2274,-2.6883,0;7.9921,-2.044,0;10.4488,-6.5122,0;11.2136,-5.8679,0;6.279,-.2184,0;7.0437,.4259,0;2.3191,9.3462,0;2.9634,8.5814,0;3.178,5.0146,0;2.4132,4.3703,0;12.9056,16.9572,0;12.2613,17.722,0;5.6347,.5464,0;6.3994,1.1907,0;3.0839,9.9904,0;3.7282,9.2257,0;3.8223,4.2498,0;3.0575,3.6055,0;12.1408,16.3129,0;11.4965,17.0777,0;4.9904,1.3112,0;5.7551,1.9555,0;3.8487,10.6347,0;4.493,9.87,0;4.4666,3.485,0;3.7018,2.8407,0;11.376,15.6686,0;10.7317,16.4334,0;4.3461,2.076,0;5.1108,2.7203,0;4.6135,11.279,0;5.2578,10.5143,0;10.6112,15.0243,0;9.9669,15.7891,0;5.3782,11.9233,0;6.0225,11.1585,0;9.8464,14.38,0;9.2021,15.1448,0;6.143,12.5676,0;6.7873,11.8028,0;9.0817,13.7357,0;8.4374,14.5005,0;6.9078,13.2119,0;7.5521,12.4471,0;8.3169,13.0914,0;7.6726,13.8562,0;.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;
DuplicatesChEBI190207_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190207_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190207_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190207_s0.sdf