CompChem-Database: details for selected entry

ChEBI185285_s0 (99926)

FormulaC47H83O10P
MW839.14
InChIKeyRWLOCVQIKSYXID-JDVNFPLTNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms141
Number_Heavy_Atoms58
Number_Rings0
Number_Bonds140
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
XLogP12.21
logP12.2817
PSA158.63
MR242.562
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-582.73491
PM7_Total_Energy_ev-10026.26511
PM7_Electronic_Energy_ev-144075.51551
PM7_Dipole_Debye1.09531
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.382
PM7_LUMO_Energy_ev-0.343
PM7_COSMO_Area_square_ang760.45
PM7_COSMO_Volue_cubic_ang1207.4
PM7_Electron_Affinity_ev0.343
PM7_Ionization_Energy_ev9.382
PM7_Energy_Gap_ev9.039
PM7_Global_Hardness_ev4.5195
PM7_Global_Softness_ev0.22126341409447947
PM7_Chemical_Potential_ev-4.8625
PM7_Electronigativity_ev4.8625
PM7_Back_Donation_Energy_ev-1.129875
PM7_Electrophilicity_ev2.6157657097024005
OPENEYE_Name[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-[(~{Z})-nonadec-9-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)CCCCCCCC=CCCCCCCCCC
Canonical_SMILESCCCCCCCCC/C=CCCCCCCCC(=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/C47H83O10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-46(50)54-42-45(43-56-58(52,53)55-41-44(49)40-48)57-47(51)39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2/h11,13,17,19-20,22-24,26,28,44-45,48-49H,3-10,12,14-16,18,21,25,27,29-43H2,1-2H3,(H,52,53)/f/h52H
InChI_3D1S/C47H83O10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-46(50)54-42-45(43-56-58(52,53)55-41-44(49)40-48)57-47(51)39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2/h11,13,17,19-20,22-24,26,28,44-45,48-49H,3-10,12,14-16,18,21,25,27,29-43H2,1-2H3,(H,52,53)/b13-11-,19-17-,23-22-,24-20-,28-26-/t44-,45+/m0/s1
AuxInfo1/1/N:13,14,24,25,32,33,26,38,18,41,7,40,5,36,16,29,3,21,1,10,15,2,4,9,17,6,20,8,28,19,35,27,39,34,37,30,31,22,23,42,44,43,45,46,47,11,12,51,52,48,49,50,53,54,56,57,55,58/E:(52,53)/F:13,14,24,25,32,33,26,38,18,41,7,40,5,36,16,29,3,21,1,10,15,2,4,9,17,6,20,8,28,19,35,27,39,34,37,30,31,22,23,42,44,43,45,46,47,11,12,51,52,48,49,53,50,54,56,57,55,58/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35s37;s36;s38s40;;;;;s42s44;s43s45;d11;d12;;s42;s46;;s11s43;s12s47;s44;s45;d50s53s56s57;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;s47;s51;s52;s53;/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;-5.366,19.0263,0;-4.5,19.5263,0;-7,8.6603,0;-5.366,11.0263,0;-.5,-6.0622,0;-4.5,28.5263,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-2.5,-2.5981,0;-4.5,4.3301,0;-5.366,18.0263,0;-4.5,20.5263,0;-6.5,7.7942,0;-5.366,12.0263,0;-1,-5.1962,0;-4.5,27.5263,0;-2,-3.4641,0;-5,5.1962,0;-5.366,17.0263,0;-4.5,21.5263,0;-6,6.9282,0;-5.366,13.0263,0;-1.5,-4.3301,0;-4.5,26.5263,0;-5.5,6.0622,0;-5.366,16.0263,0;-4.5,22.5263,0;-5.366,14.0263,0;-4.5,25.5263,0;-5.366,15.0263,0;-4.5,23.5263,0;-4.5,24.5263,0;-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;-5.799,19.2763,0;-4.067,19.2763,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-5,28.5263,0;-4,28.5263,0;-4.5,29.0263,0;-.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;-4.866,18.0263,0;-5.866,18.0263,0;-5,20.5263,0;-4,20.5263,0;-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;-4,27.5263,0;-5,27.5263,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-4.567,5.4462,0;-5.433,4.9462,0;-4.866,17.0263,0;-5.866,17.0263,0;-5,21.5263,0;-4,21.5263,0;-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;-4,26.5263,0;-5,26.5263,0;-5.067,6.3122,0;-5.933,5.8122,0;-4.866,16.0263,0;-5.866,16.0263,0;-5,22.5263,0;-4,22.5263,0;-5.866,14.0263,0;-4.866,14.0263,0;-4,25.5263,0;-5,25.5263,0;-4.866,15.0263,0;-5.866,15.0263,0;-5,23.5263,0;-4,23.5263,0;-4,24.5263,0;-5,24.5263,0;-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;
DuplicatesChEBI185285_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185285_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185285_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185285_s0.sdf