CompChem-Database: details for selected entry

ChEBI180891_s0 (96677)

FormulaC44H82O13P2
MW881.07
InChIKeyWNLURAQNJNSLHJ-DAWBCHEYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms141
Number_Heavy_Atoms59
Number_Rings0
Number_Bonds140
Rotat_Bonds49
Unbranched_Chain19
Chiral_Centers2
ONatoms13
HB_Donor4
HB_Acceptor8
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors4
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP12.1
logP11.6764
PSA214.97
MR239.999
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-814.8506
PM7_Total_Energy_ev-10710.0568
PM7_Electronic_Energy_ev-147438.29822
PM7_Dipole_Debye3.26534
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.533
PM7_LUMO_Energy_ev-0.584
PM7_COSMO_Area_square_ang783.29
PM7_COSMO_Volue_cubic_ang1208.48
PM7_Electron_Affinity_ev0.584
PM7_Ionization_Energy_ev9.533
PM7_Energy_Gap_ev8.949
PM7_Global_Hardness_ev4.4745
PM7_Global_Softness_ev0.22348865795060902
PM7_Chemical_Potential_ev-5.0585
PM7_Electronigativity_ev5.0585
PM7_Back_Donation_Energy_ev-1.118625
PM7_Electrophilicity_ev2.8593610738630013
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(2~{S})-2-hydroxy-3-phosphonooxy-propoxy]phosphoryl]oxymethyl]-2-octadecanoyloxy-ethyl] (5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoate
SMILESC(=CCC=CCCCCCCCC)CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(COP(=O)(O)O)O
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=C/C/C=CCCCCCCCC)CO[P@](=O)(OC[C@H](COP(=O)(O)O)O)O
InChI1/C44H82O13P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(47)57-42(40-56-59(51,52)55-38-41(45)37-54-58(48,49)50)39-53-43(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,22,24,28,30,41-42,45H,3-16,18,20-21,23,25-27,29,31-40H2,1-2H3,(H,51,52)(H2,48,49,50)/f/h48-49,51H
InChI_3D1S/C44H82O13P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(47)57-42(40-56-59(51,52)55-38-41(45)37-54-58(48,49)50)39-53-43(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,22,24,28,30,41-42,45H,3-16,18,20-21,23,25-27,29,31-40H2,1-2H3,(H,51,52)(H2,48,49,50)/b19-17-,24-22-,30-28-/t41-,42+/m0/s1
AuxInfo1/1/N:9,10,17,18,22,23,26,27,28,30,24,32,20,34,14,36,6,38,4,12,37,2,35,1,33,11,31,3,29,5,25,13,21,19,15,16,41,42,39,40,44,43,7,8,49,45,46,47,50,51,48,52,53,55,57,56,54,58,59/E:(48,49,50)(51,52)/F:9,10,17,18,22,23,26,27,28,30,24,32,20,34,14,36,6,38,4,12,37,2,35,1,33,11,31,3,29,5,25,13,21,19,15,16,41,42,39,40,44,43,7,8,49,45,46,50,51,47,52,48,53,55,57,56,54,58,59/E:(48,49)/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s13s16;s14;s15;s17;s18;s20;s21;s22;s23;s24s26;s25;s27;s29;s30;s31;s32;s33;s34;s35;s36s37;;;;;s39s40;s41s42;d7;d8;;;s44;;;;s7s39;s8s43;s41;s40;s42;d47s50s51s55;d48s52s56s57;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;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;s44;s49;s50;s51;s52;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;5.866,4.2321,0;3.5,2.5981,0;-8,-3.4641,0;5.866,21.2321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;5.866,5.2321,0;2.5,2.5981,0;-7,-3.4641,0;5.866,20.2321,0;1.5,2.5981,0;-2,-3.4641,0;5.866,6.2321,0;-6,-3.4641,0;5.866,19.2321,0;-3,-3.4641,0;5.866,7.2321,0;-5,-3.4641,0;5.866,18.2321,0;-4,-3.4641,0;5.866,8.2321,0;5.866,17.2321,0;5.866,9.2321,0;5.866,16.2321,0;5.866,10.2321,0;5.866,15.2321,0;5.866,11.2321,0;5.866,14.2321,0;5.866,12.2321,0;5.866,13.2321,0;5,2.7321,0;5,.7321,0;9,-1.2679,0;7,-1.2679,0;5,1.7321,0;8,-1.2679,0;6.7321,3.7321,0;4,3.4641,0;12,-1.2679,0;4,-1.2679,0;8,-.2679,0;11,-.2679,0;11,-2.2679,0;5,-2.2679,0;5,3.7321,0;4,1.7321,0;10,-1.2679,0;5,-.2679,0;6,-1.2679,0;11,-1.2679,0;5,-1.2679,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;.25,-3.8971,0;-8,-2.9641,0;-8,-3.9641,0;-8.5,-3.4641,0;6.366,21.2321,0;5.366,21.2321,0;5.866,21.7321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;6.366,5.2321,0;5.366,5.2321,0;2.5,3.0981,0;2.5,2.0981,0;-7,-3.9641,0;-7,-2.9641,0;5.366,20.2321,0;6.366,20.2321,0;1.5,2.0981,0;1.5,3.0981,0;-2,-2.9641,0;-2,-3.9641,0;6.366,6.2321,0;5.366,6.2321,0;-6,-3.9641,0;-6,-2.9641,0;5.366,19.2321,0;6.366,19.2321,0;-3,-2.9641,0;-3,-3.9641,0;6.366,7.2321,0;5.366,7.2321,0;-5,-3.9641,0;-5,-2.9641,0;5.366,18.2321,0;6.366,18.2321,0;-4,-2.9641,0;-4,-3.9641,0;6.366,8.2321,0;5.366,8.2321,0;5.366,17.2321,0;6.366,17.2321,0;6.366,9.2321,0;5.366,9.2321,0;5.366,16.2321,0;6.366,16.2321,0;6.366,10.2321,0;5.366,10.2321,0;5.366,15.2321,0;6.366,15.2321,0;6.366,11.2321,0;5.366,11.2321,0;5.366,14.2321,0;6.366,14.2321,0;6.366,12.2321,0;5.366,12.2321,0;5.366,13.2321,0;6.366,13.2321,0;5.5,2.7321,0;4.5,2.7321,0;4.5,.7321,0;5.5,.7321,0;9,-1.7679,0;9,-.7679,0;7,-.7679,0;7,-1.7679,0;5.5,1.7321,0;8,-1.7679,0;8.433,-.0179,0;11.433,-.0179,0;10.567,-2.5179,0;4.567,-2.5179,0;
DuplicatesChEBI180891_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180891_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180891_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180891_s0.sdf