CompChem-Database: details for selected entry

ChEBI184936_s0 (99626)

FormulaC46H84O13P2
MW907.11
InChIKeyVGKFEFMDFHKEHA-UTULOZGQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms145
Number_Heavy_Atoms61
Number_Rings0
Number_Bonds144
Rotat_Bonds50
Unbranched_Chain21
Chiral_Centers2
ONatoms13
HB_Donor4
HB_Acceptor8
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors4
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP12.44
logP12.2326
PSA214.97
MR249.139
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-795.67055
PM7_Total_Energy_ev-10982.19933
PM7_Electronic_Energy_ev-148515.06764
PM7_Dipole_Debye6.5351
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.281
PM7_LUMO_Energy_ev-0.567
PM7_COSMO_Area_square_ang844.42
PM7_COSMO_Volue_cubic_ang1199.19
PM7_Electron_Affinity_ev0.567
PM7_Ionization_Energy_ev9.281
PM7_Energy_Gap_ev8.714
PM7_Global_Hardness_ev4.357
PM7_Global_Softness_ev0.22951572182694516
PM7_Chemical_Potential_ev-4.924
PM7_Electronigativity_ev4.924
PM7_Back_Donation_Energy_ev-1.08925
PM7_Electrophilicity_ev2.7823933899472113
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(2~{S})-2-hydroxy-3-phosphonooxy-propoxy]phosphoryl]oxymethyl]-2-octadecanoyloxy-ethyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILESC(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(COP(=O)(O)O)O
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@H](COP(=O)(O)O)O)O
InChI1/C46H84O13P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(49)59-44(42-58-61(53,54)57-40-43(47)39-56-60(50,51)52)41-55-45(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,43-44,47H,3-10,12,14-16,18,20,23-25,27,29-42H2,1-2H3,(H,53,54)(H2,50,51,52)/f/h50-51,53H
InChI_3D1S/C46H84O13P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(49)59-44(42-58-61(53,54)57-40-43(47)39-56-60(50,51)52)41-55-45(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,43-44,47H,3-10,12,14-16,18,20,23-25,27,29-42H2,1-2H3,(H,53,54)(H2,50,51,52)/b13-11-,19-17-,22-21-,28-26-/t43-,44+/m0/s1
AuxInfo1/1/N:11,12,20,21,26,27,22,30,16,32,7,34,5,36,14,38,3,40,1,13,2,4,39,15,37,6,35,8,33,17,31,23,29,28,24,25,18,19,43,44,41,42,46,45,9,10,51,47,48,49,52,53,50,54,55,57,59,58,56,60,61/E:(50,51,52)(53,54)/F:11,12,20,21,26,27,22,30,16,32,7,34,5,36,14,38,3,40,1,13,2,4,39,15,37,6,35,8,33,17,31,23,29,28,24,25,18,19,43,44,41,42,46,45,9,10,51,47,48,52,53,49,54,50,55,57,59,58,56,60,61/E:(50,51)/rA:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s16;s17;s18;s19;s20s22;s21;s23s25;s24;s27;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38s39;;;;;s41s42;s43s44;d9;d10;;;s46;;;;s9s41;s10s45;s43;s42;s44;d49s52s53s57;d50s54s58s59;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;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;s46;s51;s52;s53;s54;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;10.366,5.0981,0;8,3.4641,0;-.5,-6.0622,0;10.366,22.0981,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,3.4641,0;10.366,6.0981,0;7,3.4641,0;-1,-5.1962,0;10.366,21.0981,0;-2,-3.4641,0;4,3.4641,0;10.366,7.0981,0;6,3.4641,0;-1.5,-4.3301,0;10.366,20.0981,0;5,3.4641,0;10.366,8.0981,0;10.366,19.0981,0;10.366,9.0981,0;10.366,18.0981,0;10.366,10.0981,0;10.366,17.0981,0;10.366,11.0981,0;10.366,16.0981,0;10.366,12.0981,0;10.366,15.0981,0;10.366,13.0981,0;10.366,14.0981,0;9.5,3.5981,0;9.5,1.5981,0;13.5,-.4019,0;11.5,-.4019,0;9.5,2.5981,0;12.5,-.4019,0;11.232,4.5981,0;8.5,4.3301,0;16.5,-.4019,0;8.5,-.4019,0;12.5,.5981,0;15.5,.5981,0;15.5,-1.4019,0;9.5,-1.4019,0;9.5,4.5981,0;8.5,2.5981,0;14.5,-.4019,0;9.5,.5981,0;10.5,-.4019,0;15.5,-.4019,0;9.5,-.4019,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-3.5,-1.7321,0;1.75,3.8971,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;10.866,22.0981,0;9.866,22.0981,0;10.366,22.5981,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.9641,0;3,3.9641,0;10.866,6.0981,0;9.866,6.0981,0;7,3.9641,0;7,2.9641,0;-1.433,-5.4462,0;-.567,-4.9462,0;9.866,21.0981,0;10.866,21.0981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.9641,0;4,3.9641,0;10.866,7.0981,0;9.866,7.0981,0;6,3.9641,0;6,2.9641,0;-1.933,-4.5801,0;-1.067,-4.0801,0;9.866,20.0981,0;10.866,20.0981,0;5,2.9641,0;5,3.9641,0;10.866,8.0981,0;9.866,8.0981,0;9.866,19.0981,0;10.866,19.0981,0;10.866,9.0981,0;9.866,9.0981,0;9.866,18.0981,0;10.866,18.0981,0;10.866,10.0981,0;9.866,10.0981,0;9.866,17.0981,0;10.866,17.0981,0;10.866,11.0981,0;9.866,11.0981,0;9.866,16.0981,0;10.866,16.0981,0;10.866,12.0981,0;9.866,12.0981,0;9.866,15.0981,0;10.866,15.0981,0;10.866,13.0981,0;9.866,13.0981,0;9.866,14.0981,0;10.866,14.0981,0;10,3.5981,0;9,3.5981,0;9,1.5981,0;10,1.5981,0;13.5,-.9019,0;13.5,.0981,0;11.5,.0981,0;11.5,-.9019,0;10,2.5981,0;12.5,-.9019,0;12.933,.8481,0;15.933,.8481,0;15.067,-1.6519,0;9.067,-1.6519,0;
DuplicatesChEBI184936_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184936_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184936_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184936_s0.sdf