CompChem-Database: details for selected entry

ChEBI185605_s0 (100220)

FormulaC48H85O10P
MW853.17
InChIKeyCYAOEZLMTYYLMT-ALWMSJCMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms144
Number_Heavy_Atoms59
Number_Rings0
Number_Bonds143
Rotat_Bonds48
Unbranched_Chain21
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP12.71
logP12.6718
PSA158.63
MR247.369
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-580.52416
PM7_Total_Energy_ev-10176.12973
PM7_Electronic_Energy_ev-139375.77739
PM7_Dipole_Debye5.24693
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.499
PM7_LUMO_Energy_ev-0.471
PM7_COSMO_Area_square_ang845.26
PM7_COSMO_Volue_cubic_ang1248.02
PM7_Electron_Affinity_ev0.471
PM7_Ionization_Energy_ev9.499
PM7_Energy_Gap_ev9.028
PM7_Global_Hardness_ev4.514
PM7_Global_Softness_ev0.22153300841825432
PM7_Chemical_Potential_ev-4.985
PM7_Electronigativity_ev4.985
PM7_Back_Donation_Energy_ev-1.1285
PM7_Electrophilicity_ev2.752572552060257
OPENEYE_Name[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-[(~{Z})-icos-11-enoyl]oxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILESC(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCC=CCCCCCCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO)O)O)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI1/C48H85O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-47(51)55-43-46(44-57-59(53,54)56-42-45(50)41-49)58-48(52)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24,27,29,45-46,49-50H,3-10,12,14-16,21,23,25-26,28,30-44H2,1-2H3,(H,53,54)/f/h53H
InChI_3D1S/C48H85O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-47(51)55-43-46(44-57-59(53,54)56-42-45(50)41-49)58-48(52)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24,27,29,45-46,49-50H,3-10,12,14-16,21,23,25-26,28,30-44H2,1-2H3,(H,53,54)/b13-11-,19-17-,20-18-,24-22-,29-27-/t45-,46+/m0/s1
AuxInfo1/1/N:13,14,24,25,32,33,26,38,18,39,7,35,5,28,16,20,3,9,1,10,15,2,21,4,17,29,6,36,8,40,19,42,27,41,34,37,30,31,22,23,43,45,44,46,47,48,11,12,52,53,49,50,51,54,55,57,58,56,59/E:(53,54)/F:13,14,24,25,32,33,26,38,18,39,7,35,5,28,16,20,3,9,1,10,15,2,21,4,17,29,6,36,8,40,19,42,27,41,34,37,30,31,22,23,43,45,44,46,47,48,11,12,52,53,49,50,54,51,55,57,58,56,59/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s19;s20;s21;s22;s23;s24s26;s25;s27s30;s28;s29;s31;s33;s35s38;s36;s37;s40s41;;;;;s43s45;s44s46;d11;d12;;s43;s47;;s11s44;s12s48;s45;s46;d51s54s57s58;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;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:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-2.5,-.866,0;-3,3.4641,0;-3,-1.7321,0;-4,3.4641,0;-4.5,21.5263,0;-5.366,21.0263,0;-7,8.6603,0;-5.366,11.0263,0;-.5,-6.0622,0;-4.5,29.5263,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-2.5,-2.5981,0;-4.5,4.3301,0;-4.5,22.5263,0;-5.366,20.0263,0;-6.5,7.7942,0;-5.366,12.0263,0;-1,-5.1962,0;-4.5,28.5263,0;-2,-3.4641,0;-5,5.1962,0;-4.5,23.5263,0;-5.366,19.0263,0;-6,6.9282,0;-5.366,13.0263,0;-1.5,-4.3301,0;-4.5,27.5263,0;-5.5,6.0622,0;-4.5,24.5263,0;-5.366,18.0263,0;-5.366,14.0263,0;-4.5,26.5263,0;-4.5,25.5263,0;-5.366,17.0263,0;-5.366,15.0263,0;-5.366,16.0263,0;-1.5,13.5263,0;-5.5,9.5263,0;-1.5,11.5263,0;-3.5,9.5263,0;-1.5,12.5263,0;-4.5,9.5263,0;-8,8.6603,0;-6.2321,10.5263,0;-.5,9.5263,0;-1.5,14.5263,0;-.5,12.5263,0;-1.5,8.5263,0;-6.5,9.5263,0;-4.5,10.5263,0;-1.5,10.5263,0;-2.5,9.5263,0;-1.5,9.5263,0;.5,0,0;-.75,2.1651,0;-.25,-1.299,0;-2.25,1.299,0;-2.75,-.433,0;-2.75,3.8971,0;-3.5,-1.7321,0;-4.25,3.0311,0;-4.067,21.2763,0;-5.799,21.2763,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-5,29.5263,0;-4,29.5263,0;-4.5,30.0263,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-4.067,4.5801,0;-4.933,4.0801,0;-5,22.5263,0;-4,22.5263,0;-4.866,20.0263,0;-5.866,20.0263,0;-6.933,7.5442,0;-6.067,8.0442,0;-5.866,12.0263,0;-4.866,12.0263,0;-1.433,-5.4462,0;-.567,-4.9462,0;-4,28.5263,0;-5,28.5263,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-4.567,5.4462,0;-5.433,4.9462,0;-5,23.5263,0;-4,23.5263,0;-4.866,19.0263,0;-5.866,19.0263,0;-6.433,6.6782,0;-5.567,7.1782,0;-5.866,13.0263,0;-4.866,13.0263,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-4,27.5263,0;-5,27.5263,0;-5.067,6.3122,0;-5.933,5.8122,0;-5,24.5263,0;-4,24.5263,0;-4.866,18.0263,0;-5.866,18.0263,0;-5.866,14.0263,0;-4.866,14.0263,0;-4,26.5263,0;-5,26.5263,0;-5,25.5263,0;-4,25.5263,0;-4.866,17.0263,0;-5.866,17.0263,0;-5.866,15.0263,0;-4.866,15.0263,0;-4.866,16.0263,0;-5.866,16.0263,0;-2,13.5263,0;-1,13.5263,0;-5.5,9.0263,0;-5.5,10.0263,0;-1,11.5263,0;-2,11.5263,0;-3.5,10.0263,0;-3.5,9.0263,0;-2,12.5263,0;-4.5,9.0263,0;-1.933,14.7763,0;-.25,12.9593,0;-1.067,8.2763,0;
DuplicatesChEBI185605_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185605_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185605_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185605_s0.sdf