CompChem-Database: details for selected entry

ChEBI186514_s0 (101035)

FormulaC44H83O10P
MW803.11
InChIKeyOVMMTBXNUXFSAV-SVWNECTQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms138
Number_Heavy_Atoms55
Number_Rings0
Number_Bonds137
Rotat_Bonds47
Unbranched_Chain21
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP13.1
logP11.7834
PSA158.63
MR229.563
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-638.04703
PM7_Total_Energy_ev-9659.64829
PM7_Electronic_Energy_ev-128686.37456
PM7_Dipole_Debye4.9575
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.543
PM7_LUMO_Energy_ev-0.598
PM7_COSMO_Area_square_ang773.37
PM7_COSMO_Volue_cubic_ang1158.53
PM7_Electron_Affinity_ev0.598
PM7_Ionization_Energy_ev9.543
PM7_Energy_Gap_ev8.945
PM7_Global_Hardness_ev4.4725
PM7_Global_Softness_ev0.22358859698155395
PM7_Chemical_Potential_ev-5.0705
PM7_Electronigativity_ev5.0705
PM7_Back_Donation_Energy_ev-1.118125
PM7_Electrophilicity_ev2.874228088317496
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethyl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILESC(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI1/C44H83O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13,17-18,41-42,45-46H,3-10,12,14-16,19-40H2,1-2H3,(H,49,50)/f/h49H
InChI_3D1S/C44H83O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13,17-18,41-42,45-46H,3-10,12,14-16,19-40H2,1-2H3,(H,49,50)/b13-11-,18-17-/t41-,42+/m0/s1
AuxInfo1/1/N:7,8,14,15,20,21,16,25,10,29,3,33,1,36,9,38,2,4,11,17,22,26,37,30,35,34,31,32,27,28,23,24,18,19,12,13,39,41,40,42,43,44,5,6,48,49,45,46,47,50,51,53,54,52,55/E:(49,50)/F:7,8,14,15,20,21,16,25,10,29,3,33,1,36,9,38,2,4,11,17,22,26,37,30,35,34,31,32,27,28,23,24,18,19,12,13,39,41,40,42,43,44,5,6,48,49,45,46,50,47,51,53,54,52,55/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30s32;s31;s33;s35;s36s37;;;;;s39s41;s40s42;d5;d6;;s39;s43;;s5s40;s6s44;s41;s42;d47s50s53s54;s1;s2;s3;s4;s7;s7;s7;s8;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;s44;s48;s49;s50;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;13.866,4.2321,0;11.5,2.5981,0;2,-5.1962,0;13.866,19.2321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;13.866,5.2321,0;10.5,2.5981,0;1.5,-4.3301,0;13.866,18.2321,0;.5,-2.5981,0;1.5,2.5981,0;13.866,6.2321,0;9.5,2.5981,0;1,-3.4641,0;13.866,17.2321,0;2.5,2.5981,0;13.866,7.2321,0;8.5,2.5981,0;13.866,16.2321,0;3.5,2.5981,0;13.866,8.2321,0;7.5,2.5981,0;13.866,15.2321,0;4.5,2.5981,0;13.866,9.2321,0;6.5,2.5981,0;13.866,14.2321,0;5.5,2.5981,0;13.866,10.2321,0;13.866,13.2321,0;13.866,11.2321,0;13.866,12.2321,0;9,-1.2679,0;13,2.7321,0;11,-1.2679,0;13,.7321,0;10,-1.2679,0;13,1.7321,0;14.732,3.7321,0;12,3.4641,0;13,-2.2679,0;8,-1.2679,0;10,-2.2679,0;14,-1.2679,0;13,3.7321,0;12,1.7321,0;12,-1.2679,0;13,-.2679,0;13,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;14.366,19.2321,0;13.366,19.2321,0;13.866,19.7321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;14.366,5.2321,0;13.366,5.2321,0;10.5,3.0981,0;10.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;13.366,18.2321,0;14.366,18.2321,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;14.366,6.2321,0;13.366,6.2321,0;9.5,3.0981,0;9.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;13.366,17.2321,0;14.366,17.2321,0;2.5,2.0981,0;2.5,3.0981,0;14.366,7.2321,0;13.366,7.2321,0;8.5,3.0981,0;8.5,2.0981,0;13.366,16.2321,0;14.366,16.2321,0;3.5,2.0981,0;3.5,3.0981,0;14.366,8.2321,0;13.366,8.2321,0;7.5,3.0981,0;7.5,2.0981,0;13.366,15.2321,0;14.366,15.2321,0;4.5,2.0981,0;4.5,3.0981,0;14.366,9.2321,0;13.366,9.2321,0;6.5,3.0981,0;6.5,2.0981,0;13.366,14.2321,0;14.366,14.2321,0;5.5,2.0981,0;5.5,3.0981,0;14.366,10.2321,0;13.366,10.2321,0;13.366,13.2321,0;14.366,13.2321,0;14.366,11.2321,0;13.366,11.2321,0;13.366,12.2321,0;14.366,12.2321,0;9,-.7679,0;9,-1.7679,0;13.5,2.7321,0;12.5,2.7321,0;11,-1.7679,0;11,-.7679,0;12.5,.7321,0;13.5,.7321,0;10,-.7679,0;13.5,1.7321,0;7.75,-.8349,0;9.567,-2.5179,0;14.25,-1.701,0;
DuplicatesChEBI186514_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186514_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186514_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186514_s0.sdf