CompChem-Database: details for selected entry

ChEBI186548_s0 (101067)

FormulaC48H93O10P
MW861.23
InChIKeyDLQWHKKIBUCCLF-ALWMSJCMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms152
Number_Heavy_Atoms59
Number_Rings0
Number_Bonds151
Rotat_Bonds52
Unbranched_Chain21
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP15.73
logP13.5678
PSA158.63
MR249.265
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-681.86769
PM7_Total_Energy_ev-10287.21297
PM7_Electronic_Energy_ev-137416.93846
PM7_Dipole_Debye7.12647
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.579
PM7_LUMO_Energy_ev-0.385
PM7_COSMO_Area_square_ang871.7
PM7_COSMO_Volue_cubic_ang1251.42
PM7_Electron_Affinity_ev0.385
PM7_Ionization_Energy_ev9.579
PM7_Energy_Gap_ev9.194
PM7_Global_Hardness_ev4.597
PM7_Global_Softness_ev0.2175331738090059
PM7_Chemical_Potential_ev-4.982
PM7_Electronigativity_ev4.982
PM7_Back_Donation_Energy_ev-1.14925
PM7_Electrophilicity_ev2.69962192734392
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-icosanoyloxy-ethyl] (~{Z})-docos-11-enoate
SMILESC(=CCCCCCCCCCC)CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CCCCCCCCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI1/C48H93O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h21-22,45-46,49-50H,3-20,23-44H2,1-2H3,(H,53,54)/f/h53H
InChI_3D1S/C48H93O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h21-22,45-46,49-50H,3-20,23-44H2,1-2H3,(H,53,54)/b22-21-/t45-,46+/m0/s1
AuxInfo1/1/N:5,6,11,12,17,18,23,24,29,30,32,34,26,36,20,38,14,40,8,42,2,1,41,7,39,13,37,19,35,25,33,31,27,28,21,22,15,16,9,10,43,45,44,46,47,48,3,4,52,53,49,50,51,54,55,57,58,56,59/E:(53,54)/F:5,6,11,12,17,18,23,24,29,30,32,34,26,36,20,38,14,40,8,42,2,1,41,7,39,13,37,19,35,25,33,31,27,28,21,22,15,16,9,10,43,45,44,46,47,48,3,4,52,53,49,50,54,51,55,57,58,56,59/rA:152cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s28;s26s29;s27;s30;s33;s34;s35;s36;s37;s38;s39;s40s41;;;;;s43s45;s44s46;d3;d4;;s43;s47;;s3s44;s4s48;s45;s46;d51s54s57s58;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;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;s46;s47;s48;s52;s53;s54;/rC:;-.5,-.866,0;-4.7679,11.5263,0;-5,8.6603,0;4.5,-9.5263,0;5.0981,-3.5622,0;-.5,.866,0;0,-1.7321,0;-3.9019,12.0263,0;-4.5,7.7942,0;4,-8.6603,0;4.5981,-2.6962,0;-1,1.7321,0;.5,-2.5981,0;-3.4019,11.1603,0;-4,6.9282,0;3.5,-7.7942,0;4.0981,-1.8301,0;-1.5,2.5981,0;1,-3.4641,0;-2.9019,10.2942,0;-3.5,6.0622,0;3,-6.9282,0;3.5981,-.9641,0;-2,3.4641,0;1.5,-4.3301,0;-2.4019,9.4282,0;-3,5.1962,0;2.5,-6.0622,0;3.0981,-.0981,0;-2.5,4.3301,0;2,-5.1962,0;-1.9019,8.5622,0;2.5981,.7679,0;-1.4019,7.6962,0;2.0981,1.634,0;-.9019,6.8301,0;1.5981,2.5,0;-.4019,5.9641,0;1.0981,3.366,0;.0981,5.0981,0;.5981,4.232,0;-7.0981,4.5622,0;-5.634,10.0263,0;-8.0981,6.2942,0;-7.366,9.0263,0;-7.5981,5.4282,0;-6.5,9.5263,0;-5.634,12.0263,0;-4.5,9.5263,0;-9.9641,7.5263,0;-6.5981,3.6962,0;-8.4641,4.9282,0;-9.5981,8.8923,0;-4.7679,10.5263,0;-6,8.6603,0;-8.5981,7.1603,0;-8.232,8.5263,0;-9.0981,8.0263,0;.5,0,0;-1,-.866,0;4.933,-9.2763,0;4.067,-9.7763,0;4.75,-9.9593,0;5.5311,-3.3122,0;4.6651,-3.8122,0;5.3481,-3.9952,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-4.1519,12.4593,0;-3.4689,12.2763,0;-4.067,8.0442,0;-4.933,7.5442,0;3.567,-8.9103,0;4.433,-8.4103,0;4.1651,-2.9462,0;5.0311,-2.4462,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-2.9689,11.4103,0;-3.8349,10.9103,0;-3.567,7.1782,0;-4.433,6.6782,0;3.067,-8.0442,0;3.933,-7.5442,0;3.6651,-2.0801,0;4.5311,-1.5801,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.4689,10.5442,0;-3.3349,10.0442,0;-3.067,6.3122,0;-3.933,5.8122,0;2.567,-7.1782,0;3.433,-6.6782,0;3.1651,-1.2141,0;4.0311,-.7141,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;-1.9689,9.6782,0;-2.8349,9.1782,0;-2.567,5.4462,0;-3.433,4.9462,0;2.067,-6.3122,0;2.933,-5.8122,0;2.6651,-.3481,0;3.5311,.1519,0;-2.933,4.0801,0;-2.067,4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;-1.4689,8.8122,0;-2.3349,8.3122,0;2.1651,.5179,0;3.0311,1.0179,0;-.9689,7.9462,0;-1.8349,7.4462,0;1.6651,1.384,0;2.5311,1.884,0;-.4689,7.0801,0;-1.3349,6.5801,0;1.1651,2.25,0;2.0311,2.75,0;.0311,6.2141,0;-.8349,5.7141,0;.6651,3.116,0;1.5311,3.616,0;.5311,5.3481,0;-.3349,4.8481,0;.1651,3.982,0;1.0311,4.482,0;-6.6651,4.8122,0;-7.5311,4.3122,0;-5.884,10.4593,0;-5.384,9.5933,0;-8.5311,6.0442,0;-7.6651,6.5442,0;-7.116,8.5933,0;-7.616,9.4593,0;-7.1651,5.6782,0;-6.75,9.9593,0;-6.0981,3.6962,0;-8.4641,4.4282,0;-10.0981,8.8923,0;
DuplicatesChEBI186548_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186548_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186548_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186548_s0.sdf