CompChem-Database: details for selected entry

ChEBI186456_s0 (100985)

FormulaC46H83O13P
MW875.13
InChIKeyLAUOTKJDKXOUIB-MSPQJVJNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms60
Number_Rings1
Number_Bonds143
Rotat_Bonds46
Unbranched_Chain18
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP9.96
logP9.0028
PSA219.32
MR240.074
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-742.90024
PM7_Total_Energy_ev-10790.51532
PM7_Electronic_Energy_ev-152748.27576
PM7_Dipole_Debye7.03597
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.479
PM7_LUMO_Energy_ev-0.414
PM7_COSMO_Area_square_ang767.65
PM7_COSMO_Volue_cubic_ang1266.09
PM7_Electron_Affinity_ev0.414
PM7_Ionization_Energy_ev9.479
PM7_Energy_Gap_ev9.065
PM7_Global_Hardness_ev4.5325
PM7_Global_Softness_ev0.2206287920573635
PM7_Chemical_Potential_ev-4.9465
PM7_Electronigativity_ev4.9465
PM7_Back_Donation_Energy_ev-1.133125
PM7_Electrophilicity_ev2.699157446221732
OPENEYE_Name[(2~{R})-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-2-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-propyl] nonadecanoate
SMILESC(=CCC=CCCCCC)CC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CCCCCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C46H83O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-39(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)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,27,38,41-46,49-53H,3-11,13,15-17,19,21-24,26,28-37H2,1-2H3,(H,54,55)/f/h54H
InChI_3D1S/C46H83O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-39(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)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,27,38,41-46,49-53H,3-11,13,15-17,19,21-24,26,28-37H2,1-2H3,(H,54,55)/b14-12-,20-18-,27-25-/t38-,41-,42-,43+,44+,45-,46-/m1/s1
AuxInfo1/1/N:16,15,24,23,30,29,32,26,34,20,36,6,38,4,40,18,42,2,43,1,41,39,17,37,3,35,5,33,19,31,25,27,28,21,22,44,45,46,7,8,9,10,11,12,13,14,47,48,50,51,52,53,54,49,55,56,59,57,58,60/E:(42,43)(44,45)(50,51)(52,53)(54,55)/F:16,15,24,23,30,29,32,26,34,20,36,6,38,4,40,18,42,2,43,1,41,39,17,37,3,35,5,33,19,31,25,27,28,21,22,44,45,46,7,8,9,10,11,12,13,14,47,48,50,51,52,53,54,55,49,56,59,57,58,60/E:(42,43)(44,45)(50,51)(52,53)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;s9;s9;s10;s11;s12s13;;;s1s3;s2s4;s5;s6;s7;s8;s15;s16;s19;s20;s21;s22s25;s23s26;s24;s27;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41s42;;;s44s45;d7;d8;;s9;s10;s11;s12;s13;;s7s44;s8s46;s14;s45;d49s55s58s59;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;s43;s44;s44;s45;s45;s46;s50;s51;s52;s53;s54;s55;/rC:-5.2761,12.9294,0;-6.2606,12.7538,0;-3.9875,11.3999,0;-7.5492,14.2834,0;-4.3277,10.4595,0;-8.5336,14.1078,0;2.9925,6.9948,0;-1.1062,6.6356,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-11.7551,17.9317,0;16.7585,18.5921,0;-4.6318,12.1646,0;-6.9049,13.5186,0;-3.6834,9.6947,0;-9.1779,14.8726,0;3.7572,7.6391,0;-1.7505,7.4004,0;-11.1108,17.1669,0;15.9937,17.9478,0;-3.0391,8.9299,0;-9.8222,15.6374,0;4.522,8.2834,0;-2.3948,8.1652,0;-10.4665,16.4021,0;15.2289,17.3035,0;5.2868,8.9277,0;14.4641,16.6592,0;6.0516,9.572,0;13.6993,16.0149,0;6.8163,10.2163,0;12.9346,15.3707,0;7.5811,10.8606,0;12.1698,14.7264,0;8.3459,11.5049,0;11.405,14.0821,0;9.1107,12.1492,0;10.6402,13.4378,0;9.8755,12.7935,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;3.168,6.0104,0;-1.4464,5.6953,0;-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;-.1218,6.8112,0;-1.1275,3.3488,0;-1.007,4.7578,0;-1.7718,4.1135,0;-5.106,13.3996,0;-6.4307,12.2837,0;-3.4953,11.4877,0;-7.3791,14.7536,0;-4.8199,10.3717,0;-8.7037,13.6376,0;-.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;-11.3727,18.2538,0;-12.1375,17.6096,0;-12.0772,18.3141,0;17.0806,18.2097,0;16.4363,18.9745,0;17.1408,18.9143,0;-4.2494,12.4868,0;-5.0142,11.8425,0;-6.5225,13.8408,0;-7.2873,13.1965,0;-3.301,10.0169,0;-4.0658,9.3726,0;-8.7955,15.1947,0;-9.5603,14.5504,0;4.0794,7.2567,0;3.4351,8.0215,0;-2.1329,7.0782,0;-1.3681,7.7225,0;-11.4932,16.8448,0;-10.7284,17.4891,0;15.6715,18.3302,0;16.3158,17.5654,0;-2.6567,9.2521,0;-3.4215,8.6078,0;-9.4398,15.9595,0;-10.2046,15.3152,0;4.8442,7.901,0;4.1999,8.6658,0;-2.7772,7.843,0;-2.0124,8.4873,0;-10.8489,16.08,0;-10.0841,16.7243,0;14.9068,17.6859,0;15.551,16.9211,0;5.6089,8.5453,0;4.9646,9.3101,0;14.142,17.0416,0;14.7863,16.2768,0;6.3737,9.1896,0;5.7294,9.9544,0;13.3772,16.3973,0;14.0215,15.6326,0;7.1385,9.8339,0;6.4942,10.5987,0;12.6124,15.753,0;13.2567,14.9883,0;7.9033,10.4782,0;7.259,11.243,0;11.8476,15.1087,0;12.4919,14.344,0;8.668,11.1225,0;8.0238,11.8873,0;11.0829,14.4645,0;11.7272,13.6997,0;9.4328,11.7668,0;8.7885,12.5316,0;10.3181,13.8202,0;10.9624,13.0554,0;10.1976,12.4111,0;9.5533,13.1759,0;1.6095,6.3083,0;.9652,7.0731,0;.0799,5.0197,0;-.5644,5.7845,0;.8447,5.664,0;.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;
DuplicatesChEBI186456_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186456_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186456_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186456_s0.sdf