CompChem-Database: details for selected entry

ChEBI186315_s0 (100859)

FormulaC46H87O13P
MW879.16
InChIKeyQSEDDZNDOYIZGG-MSPQJVJNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms147
Number_Heavy_Atoms60
Number_Rings1
Number_Bonds147
Rotat_Bonds48
Unbranched_Chain19
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP11.27
logP9.4508
PSA219.32
MR241.022
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-797.41756
PM7_Total_Energy_ev-10845.95853
PM7_Electronic_Energy_ev-162209.27607
PM7_Dipole_Debye7.73891
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.709
PM7_LUMO_Energy_ev-0.463
PM7_COSMO_Area_square_ang716.75
PM7_COSMO_Volue_cubic_ang1255.79
PM7_Electron_Affinity_ev0.463
PM7_Ionization_Energy_ev9.709
PM7_Energy_Gap_ev9.246
PM7_Global_Hardness_ev4.623
PM7_Global_Softness_ev0.2163097555699762
PM7_Chemical_Potential_ev-5.086
PM7_Electronigativity_ev5.086
PM7_Back_Donation_Energy_ev-1.15575
PM7_Electrophilicity_ev2.7976850529958903
OPENEYE_Name[(1~{R})-1-[[(~{Z})-heptadec-9-enoyl]oxymethyl]-2-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-ethyl] icosanoate
SMILESC(=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCCCCC)CCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCC(=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=CCCCCCCC
InChI1/C46H87O13P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)58-38(37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53)36-56-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h16,18,38,41-46,49-53H,3-15,17,19-37H2,1-2H3,(H,54,55)/f/h54H
InChI_3D1S/C46H87O13P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)58-38(37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53)36-56-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h16,18,38,41-46,49-53H,3-15,17,19-37H2,1-2H3,(H,54,55)/b18-16-/t38-,41-,42-,43+,44+,45-,46-/m1/s1
AuxInfo1/1/N:12,11,18,17,24,23,30,29,33,25,35,19,37,13,39,1,41,2,43,42,40,14,38,20,36,26,34,31,32,27,28,21,22,15,16,44,45,46,3,4,5,6,7,8,9,10,47,48,50,51,52,53,54,49,55,56,59,57,58,60/E:(42,43)(44,45)(50,51)(52,53)(54,55)/F:12,11,18,17,24,23,30,29,33,25,35,19,37,13,39,1,41,2,43,42,40,14,38,20,36,26,34,31,32,27,28,21,22,15,16,44,45,46,3,4,5,6,7,8,9,10,47,48,50,51,52,53,54,55,49,56,59,57,58,60/E:(42,43)(44,45)(50,51)(52,53)/rA:147cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s5;s5;s6;s7;s8s9;;;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s25;s24;s26s27;s28;s30;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41s42;;;s44s45;d3;d4;;s5;s6;s7;s8;s9;;s3s44;s4s46;s10;s45;d49s55s58s59;s1;s2;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;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;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s50;s51;s52;s53;s54;s55;/rC: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;14.2885,17.6437,0;14.3929,-9.0736,0;9.6999,13.7779,0;7.23,12.8295,0;2.6413,8.9638,0;2.7956,4.6924,0;13.5238,16.9994,0;13.7486,-8.3088,0;10.4647,14.4222,0;6.4652,12.1852,0;3.4061,9.6081,0;3.4399,3.9277,0;12.759,16.3551,0;13.1043,-7.544,0;11.2294,15.0665,0;5.7004,11.5409,0;4.1708,10.2524,0;4.0842,3.1629,0;11.9942,15.7108,0;12.46,-6.7792,0;4.9356,10.8966,0;4.7285,2.3981,0;11.8157,-6.0144,0;5.3728,1.6333,0;11.1714,-5.2497,0;6.017,.8686,0;10.5271,-4.4849,0;6.6613,.1038,0;9.8828,-3.7201,0;7.3056,-.661,0;9.2385,-2.9553,0;7.9499,-1.4258,0;8.5942,-2.1906,0;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;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;13.9664,18.0261,0;14.6107,17.2613,0;14.6709,17.9658,0;14.7753,-8.7514,0;14.0105,-9.3957,0;14.715,-9.4559,0;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;2.4132,4.3703,0;3.178,5.0146,0;13.8459,16.617,0;13.2016,17.3818,0;13.3662,-8.6309,0;14.131,-7.9866,0;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;3.0575,3.6055,0;3.8223,4.2498,0;13.0811,15.9727,0;12.4368,16.7375,0;12.7219,-7.8661,0;13.4867,-7.2219,0;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;3.7018,2.8407,0;4.4666,3.485,0;12.3164,15.3284,0;11.6721,16.0932,0;12.0776,-7.1014,0;12.8424,-6.4571,0;5.2578,10.5143,0;4.6135,11.279,0;4.3461,2.076,0;5.1108,2.7203,0;11.4333,-6.3366,0;12.1981,-5.6923,0;4.9904,1.3112,0;5.7551,1.9555,0;10.789,-5.5718,0;11.5538,-4.9275,0;5.6347,.5464,0;6.3994,1.1907,0;10.1447,-4.807,0;10.9095,-4.1627,0;7.0437,.4259,0;6.279,-.2184,0;9.5004,-4.0423,0;10.2652,-3.398,0;7.688,-.3389,0;6.9232,-.9831,0;8.8561,-3.2775,0;9.6209,-2.6332,0;8.3323,-1.1036,0;7.5675,-1.7479,0;8.2118,-2.5127,0;8.9766,-1.8684,0;.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;
DuplicatesChEBI186315_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186315_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186315_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186315_s0.sdf