CompChem-Database: details for selected entry

ChEBI185559_s0 (100180)

FormulaC41H71O13P
MW802.98
InChIKeyCQGTXVMEIBPZJN-SVWNECTQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms126
Number_Heavy_Atoms55
Number_Rings1
Number_Bonds126
Rotat_Bonds40
Unbranched_Chain17
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP6.43
logP6.8283
PSA219.32
MR215.565
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-691.89438
PM7_Total_Energy_ev-10013.0224
PM7_Electronic_Energy_ev-138199.90182
PM7_Dipole_Debye2.1521
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.301
PM7_LUMO_Energy_ev-0.77
PM7_COSMO_Area_square_ang675.61
PM7_COSMO_Volue_cubic_ang1096.65
PM7_Electron_Affinity_ev0.77
PM7_Ionization_Energy_ev9.301
PM7_Energy_Gap_ev8.531
PM7_Global_Hardness_ev4.2655
PM7_Global_Softness_ev0.23443910444262103
PM7_Chemical_Potential_ev-5.0355
PM7_Electronigativity_ev5.0355
PM7_Back_Donation_Energy_ev-1.066375
PM7_Electrophilicity_ev2.972249472512015
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-[(~{Z})-tetradec-9-enoyl]oxy-ethyl] (6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoate
SMILESC(=CCC=CCCCCC)CC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCC/C=CC/C=CC/C=CCCCCC(=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)CCCCCCC/C=CCCCC
InChI1/C41H71O13P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(43)53-33(31-51-34(42)29-27-25-23-21-19-14-12-10-8-6-4-2)32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48/h10-13,16-17,20,22,33,36-41,44-48H,3-9,14-15,18-19,21,23-32H2,1-2H3,(H,49,50)/f/h49H
InChI_3D1S/C41H71O13P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(43)53-33(31-51-34(42)29-27-25-23-21-19-14-12-10-8-6-4-2)32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48/h10-13,16-17,20,22,33,36-41,44-48H,3-9,14-15,18-19,21,23-32H2,1-2H3,(H,49,50)/b12-10-,13-11-,17-16-,22-20-/t33-,36-,37-,38+,39+,40-,41-/m1/s1
AuxInfo1/1/N:18,17,28,27,35,31,30,23,22,7,6,8,4,24,20,2,1,19,32,3,36,5,38,21,37,29,33,34,25,26,39,40,41,9,10,11,12,13,14,15,16,42,43,45,46,47,48,49,44,50,51,54,52,53,55/E:(37,38)(39,40)(45,46)(47,48)(49,50)/F:18,17,28,27,35,31,30,23,22,7,6,8,4,24,20,2,1,19,32,3,36,5,38,21,37,29,33,34,25,26,39,40,41,9,10,11,12,13,14,15,16,42,43,45,46,47,48,49,50,44,51,54,52,53,55/E:(37,38)(39,40)(45,46)(47,48)/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;s11;s11;s12;s13;s14s15;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s17;s18;s21;s22;s23s27;s24;s25;s26s29;s28s30;s32;s33;s36s37;;;s39s40;d9;d10;;s11;s12;s13;s14;s15;;s9s39;s10s41;s16;s40;d44s50s53s54;s1;s2;s3;s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;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;s45;s46;s47;s48;s49;s50;/rC:6.3212,-.8366,0;7.3056,-.661,0;5.0326,.693,0;8.5942,-2.1906,0;5.3728,1.6333,0;9.5787,-2.015,0;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;9.6374,9.1958,0;12.8002,-5.8389,0;5.6769,-.0718,0;7.9499,-1.4258,0;4.7285,2.3981,0;10.223,-2.7797,0;9.1107,12.1492,0;7.23,12.8295,0;2.6413,8.9638,0;2.7956,4.6924,0;9.4619,10.1803,0;12.1559,-5.0741,0;4.0842,3.1629,0;10.8673,-3.5445,0;9.2863,11.1647,0;6.4652,12.1852,0;3.4061,9.6081,0;3.4399,3.9277,0;11.5116,-4.3093,0;5.7004,11.5409,0;4.1708,10.2524,0;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;6.1511,-1.3068,0;7.4757,-.1908,0;4.5403,.6052,0;8.4241,-2.6607,0;5.865,1.7211,0;9.7488,-1.5448,0;9.3175,13.4558,0;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;9.1452,9.108,0;10.1297,9.2836,0;9.7252,8.7036,0;12.4178,-6.161,0;13.1825,-5.5167,0;13.1223,-6.2213,0;5.2945,-.394,0;6.0593,.2503,0;7.5675,-1.7479,0;8.3323,-1.1036,0;4.3461,2.076,0;5.1108,2.7203,0;9.8406,-3.1019,0;10.6054,-2.4576,0;8.6184,12.0614,0;9.6029,12.237,0;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;9.9541,10.268,0;8.9696,10.0925,0;12.5382,-4.7519,0;11.7735,-5.3962,0;3.7018,2.8407,0;4.4666,3.485,0;10.4849,-3.8667,0;11.2497,-3.2224,0;8.794,11.0769,0;9.7785,11.2525,0;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;11.894,-3.9872,0;11.1292,-4.6315,0;6.0225,11.1585,0;5.3782,11.9233,0;3.8487,10.6347,0;4.493,9.87,0;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;
DuplicatesChEBI185559_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185559_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185559_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185559_s0.sdf