CompChem-Database: details for selected entry

ChEBI186395_s0 (100932)

FormulaC50H95O10P
MW887.27
InChIKeyQRINNLYJZFPYIW-FMJYLHAENA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms156
Number_Heavy_Atoms61
Number_Rings0
Number_Bonds155
Rotat_Bonds53
Unbranched_Chain21
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP16.07
logP14.124
PSA158.63
MR258.405
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-669.57513
PM7_Total_Energy_ev-10559.45171
PM7_Electronic_Energy_ev-140838.91052
PM7_Dipole_Debye6.01864
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.591
PM7_LUMO_Energy_ev-0.414
PM7_COSMO_Area_square_ang904.04
PM7_COSMO_Volue_cubic_ang1276.48
PM7_Electron_Affinity_ev0.414
PM7_Ionization_Energy_ev9.591
PM7_Energy_Gap_ev9.177
PM7_Global_Hardness_ev4.5885
PM7_Global_Softness_ev0.2179361447096001
PM7_Chemical_Potential_ev-5.0025
PM7_Electronigativity_ev5.0025
PM7_Back_Donation_Energy_ev-1.147125
PM7_Electrophilicity_ev2.7269266917293233
OPENEYE_Name[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-propyl] docosanoate
SMILESC(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI1/C50H95O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,47-48,51-52H,3-11,13,15-17,19,21-46H2,1-2H3,(H,55,56)/f/h55H
InChI_3D1S/C50H95O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,47-48,51-52H,3-11,13,15-17,19,21-46H2,1-2H3,(H,55,56)/b14-12-,20-18-/t47-,48+/m0/s1
AuxInfo1/1/N:8,7,15,14,21,20,25,16,29,10,33,3,36,1,38,9,40,2,42,4,44,11,43,17,41,22,39,26,37,30,35,34,31,32,27,28,23,24,18,19,12,13,45,47,46,48,49,50,5,6,54,55,51,52,53,56,57,59,60,58,61/E:(55,56)/F:8,7,15,14,21,20,25,16,29,10,33,3,36,1,38,9,40,2,42,4,44,11,43,17,41,22,39,26,37,30,35,34,31,32,27,28,23,24,18,19,12,13,45,47,46,48,49,50,5,6,54,55,51,52,56,53,57,59,60,58,61/rA:156cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;s37;s38;s39;s40;s41;s42s43;;;;;s45s47;s46s48;d5;d6;;s45;s49;;s5s46;s6s50;s47;s48;d53s56s59s60;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;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s50;s54;s55;s56;/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;13.866,25.2321,0;-.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;13.866,24.2321,0;.5,-2.5981,0;1.5,2.5981,0;13.866,6.2321,0;9.5,2.5981,0;1,-3.4641,0;13.866,23.2321,0;2.5,2.5981,0;13.866,7.2321,0;8.5,2.5981,0;13.866,22.2321,0;3.5,2.5981,0;13.866,8.2321,0;7.5,2.5981,0;13.866,21.2321,0;4.5,2.5981,0;13.866,9.2321,0;6.5,2.5981,0;13.866,20.2321,0;5.5,2.5981,0;13.866,10.2321,0;13.866,19.2321,0;13.866,11.2321,0;13.866,18.2321,0;13.866,12.2321,0;13.866,17.2321,0;13.866,13.2321,0;13.866,16.2321,0;13.866,14.2321,0;13.866,15.2321,0;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;14.366,25.2321,0;13.366,25.2321,0;13.866,25.7321,0;-.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;13.366,24.2321,0;14.366,24.2321,0;.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;13.366,23.2321,0;14.366,23.2321,0;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;13.366,22.2321,0;14.366,22.2321,0;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;13.366,21.2321,0;14.366,21.2321,0;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;13.366,20.2321,0;14.366,20.2321,0;5.5,2.0981,0;5.5,3.0981,0;14.366,10.2321,0;13.366,10.2321,0;13.366,19.2321,0;14.366,19.2321,0;14.366,11.2321,0;13.366,11.2321,0;13.366,18.2321,0;14.366,18.2321,0;14.366,12.2321,0;13.366,12.2321,0;13.366,17.2321,0;14.366,17.2321,0;14.366,13.2321,0;13.366,13.2321,0;13.366,16.2321,0;14.366,16.2321,0;14.366,14.2321,0;13.366,14.2321,0;13.366,15.2321,0;14.366,15.2321,0;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;
DuplicatesChEBI186395_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186395_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186395_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186395_s0.sdf