CompChem-Database: details for selected entry

ChEBI189590_s0 (103778)

FormulaC46H83O13P
MW875.13
InChIKeyYXNCFUSPDYZTGN-MSPQJVJNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms60
Number_Rings1
Number_Bonds143
Rotat_Bonds46
Unbranched_Chain21
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP9.56
logP9.0028
PSA219.32
MR240.074
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-741.56862
PM7_Total_Energy_ev-10790.48926
PM7_Electronic_Energy_ev-149777.47758
PM7_Dipole_Debye7.83903
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.677
PM7_LUMO_Energy_ev-0.48
PM7_COSMO_Area_square_ang778.33
PM7_COSMO_Volue_cubic_ang1219.98
PM7_Electron_Affinity_ev0.48
PM7_Ionization_Energy_ev9.677
PM7_Energy_Gap_ev9.197
PM7_Global_Hardness_ev4.5985
PM7_Global_Softness_ev0.21746221593998044
PM7_Chemical_Potential_ev-5.0785
PM7_Electronigativity_ev5.0785
PM7_Back_Donation_Energy_ev-1.149625
PM7_Electrophilicity_ev2.8043016472762856
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-[(~{Z})-pentadec-9-enoyl]oxy-ethyl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILESC(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC/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/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-40(48)58-38(36-56-39(47)34-32-30-28-26-24-16-14-12-10-8-6-4-2)37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53/h11-14,17-18,38,41-46,49-53H,3-10,15-16,19-37H2,1-2H3,(H,54,55)/f/h54H
InChI_3D1S/C46H83O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-40(48)58-38(36-56-39(47)34-32-30-28-26-24-16-14-12-10-8-6-4-2)37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53/h11-14,17-18,38,41-46,49-53H,3-10,15-16,19-37H2,1-2H3,(H,54,55)/b13-11-,14-12-,18-17-/t38-,41-,42-,43+,44+,45-,46-/m1/s1
AuxInfo1/1/N:15,16,24,25,32,33,26,28,18,20,3,5,1,6,17,21,2,4,19,27,34,38,41,29,43,35,42,39,40,36,37,30,31,22,23,44,45,46,7,8,9,10,11,12,13,14,47,48,50,51,52,53,54,49,55,56,59,57,58,60/E:(42,43)(44,45)(50,51)(52,53)(54,55)/F:15,16,24,25,32,33,26,28,18,20,3,5,1,6,17,21,2,4,19,27,34,38,41,29,43,35,42,39,40,36,37,30,31,22,23,44,45,46,7,8,9,10,11,12,13,14,47,48,50,51,52,53,54,55,49,56,59,57,58,60/E:(42,43)(44,45)(50,51)(52,53)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;s9;s9;s10;s11;s12s13;;;s1s2;s3;s4;s5;s6;s7;s8;s15;s16;s18;s19;s20;s21;s22;s23;s24s26;s25s28;s27;s29;s30;s31;s34;s35s36;s37;s38;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:10.8312,-6.19,0;9.5426,-4.6605,0;10.4911,-7.1304,0;9.8828,-3.7201,0;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;10.2089,-11.2438,0;12.759,16.3551,0;10.1869,-5.4253,0;9.5066,-7.306,0;9.2385,-2.9553,0;9.6999,13.7779,0;7.23,12.8295,0;2.6413,8.9638,0;2.7956,4.6924,0;10.0333,-10.2594,0;11.9942,15.7108,0;9.6822,-8.2904,0;8.5942,-2.1906,0;10.4647,14.4222,0;6.4652,12.1852,0;3.4061,9.6081,0;3.4399,3.9277,0;9.8578,-9.2749,0;11.2294,15.0665,0;7.9499,-1.4258,0;5.7004,11.5409,0;4.1708,10.2524,0;4.0842,3.1629,0;7.3056,-.661,0;4.9356,10.8966,0;4.7285,2.3981,0;6.6613,.1038,0;5.3728,1.6333,0;6.017,.8686,0;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;11.3235,-6.1022,0;9.0504,-4.7483,0;10.8132,-7.5128,0;10.375,-3.6323,0;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;9.7167,-11.3316,0;10.7012,-11.156,0;10.2967,-11.7361,0;12.4368,16.7375,0;13.0811,15.9727,0;13.1414,16.6773,0;9.8045,-5.7474,0;10.5693,-5.1031,0;9.0144,-7.3938,0;9.4188,-6.8138,0;8.8561,-3.2775,0;9.6209,-2.6332,0;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;10.5256,-10.1716,0;9.5411,-10.3472,0;12.3164,15.3284,0;11.6721,16.0932,0;9.1899,-8.3782,0;10.1744,-8.2027,0;8.2118,-2.5127,0;8.9766,-1.8684,0;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;10.35,-9.1871,0;9.3655,-9.3627,0;11.5516,14.6841,0;10.9073,15.4489,0;7.5675,-1.7479,0;8.3323,-1.1036,0;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;6.9232,-.9831,0;7.688,-.3389,0;5.2578,10.5143,0;4.6135,11.279,0;5.1108,2.7203,0;4.3461,2.076,0;6.279,-.2184,0;7.0437,.4259,0;5.7551,1.9555,0;4.9904,1.3112,0;5.6347,.5464,0;6.3994,1.1907,0;.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;
DuplicatesChEBI189590_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189590_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189590_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189590_s0.sdf