CompChem-Database: details for selected entry

ChEBI186976_s0 (101441)

FormulaC45H77O10P
MW809.07
InChIKeyRZJDDYKTBXFISQ-VQOIMOGQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms133
Number_Heavy_Atoms56
Number_Rings0
Number_Bonds132
Rotat_Bonds44
Unbranched_Chain21
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP10.57
logP11.2775
PSA158.63
MR232.474
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-541.77621
PM7_Total_Energy_ev-9698.548
PM7_Electronic_Energy_ev-129104.81199
PM7_Dipole_Debye1.9357
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.215
PM7_LUMO_Energy_ev-0.387
PM7_COSMO_Area_square_ang773.92
PM7_COSMO_Volue_cubic_ang1144.85
PM7_Electron_Affinity_ev0.387
PM7_Ionization_Energy_ev9.215
PM7_Energy_Gap_ev8.828
PM7_Global_Hardness_ev4.414
PM7_Global_Softness_ev0.22655188038060717
PM7_Chemical_Potential_ev-4.801
PM7_Electronigativity_ev4.801
PM7_Back_Donation_Energy_ev-1.1035
PM7_Electrophilicity_ev2.6109652242863617
OPENEYE_Name[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]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=CCC=CCCCC
Canonical_SMILESCCCCC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI1/C45H77O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-44(48)52-40-43(41-54-56(50,51)53-39-42(47)38-46)55-45(49)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h10-13,16-19,21-22,25-26,42-43,46-47H,3-9,14-15,20,23-24,27-41H2,1-2H3,(H,50,51)/f/h50H
InChI_3D1S/C45H77O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-44(48)52-40-43(41-54-56(50,51)53-39-42(47)38-46)55-45(49)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h10-13,16-19,21-22,25-26,42-43,46-47H,3-9,14-15,20,23-24,27-41H2,1-2H3,(H,50,51)/b12-10-,13-11-,18-16-,19-17-,22-21-,26-25-/t42-,43+/m0/s1
AuxInfo1/1/N:16,15,28,27,35,29,30,23,21,11,9,7,5,20,18,8,3,12,1,17,2,4,19,24,6,10,32,22,37,31,39,36,38,33,34,25,26,40,42,41,43,44,45,13,14,49,50,46,47,48,51,52,54,55,53,56/E:(50,51)/F:16,15,28,27,35,29,30,23,21,11,9,7,5,20,18,8,3,12,1,17,2,4,19,24,6,10,32,22,37,31,39,36,38,33,34,25,26,40,42,41,43,44,45,13,14,49,50,46,47,51,48,52,54,55,53,56/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;s1s2;s3s5;s4s6;s7s8;s9;s10;s11;s12;s13;s14;s15;s16;s23s27;s21;s22;s24;s25;s26;s28s30;s31s33;s32;s34;s37s38;;;;;s40s42;s41s43;d13;d14;;s40;s44;;s13s41;s14s45;s42;s43;d48s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;s45;s49;s50;s51;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;10.5,-9.4019,0;10.5,-7.4019,0;-3,-1.7321,0;2,3.4641,0;11.366,-9.9019,0;9.634,-6.9019,0;8,3.4641,0;9.634,1.0981,0;11.366,-13.9019,0;-.5,-6.0622,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;10.5,-8.4019,0;-2.5,-2.5981,0;3,3.4641,0;11.366,-10.9019,0;9.634,-5.9019,0;7,3.4641,0;9.634,.0981,0;11.366,-12.9019,0;-1,-5.1962,0;11.366,-11.9019,0;-2,-3.4641,0;4,3.4641,0;9.634,-4.9019,0;6,3.4641,0;9.634,-.9019,0;-1.5,-4.3301,0;5,3.4641,0;9.634,-3.9019,0;9.634,-1.9019,0;9.634,-2.9019,0;13.5,-1.4019,0;9.5,2.5981,0;13.5,.5981,0;11.5,2.5981,0;13.5,-.4019,0;10.5,2.5981,0;8.5,4.3301,0;8.768,1.5981,0;14.5,2.5981,0;13.5,-2.4019,0;14.5,-.4019,0;13.5,3.5981,0;8.5,2.5981,0;10.5,1.5981,0;13.5,1.5981,0;12.5,2.5981,0;13.5,2.5981,0;.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;10.067,-9.6519,0;10.933,-7.1519,0;-3.5,-1.7321,0;1.75,3.8971,0;11.799,-9.6519,0;9.201,-7.1519,0;10.866,-13.9019,0;11.866,-13.9019,0;11.366,-14.4019,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;11,-8.4019,0;10,-8.4019,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.9641,0;3,3.9641,0;10.866,-10.9019,0;11.866,-10.9019,0;10.134,-5.9019,0;9.134,-5.9019,0;7,3.9641,0;7,2.9641,0;9.134,.0981,0;10.134,.0981,0;11.866,-12.9019,0;10.866,-12.9019,0;-1.433,-5.4462,0;-.567,-4.9462,0;10.866,-11.9019,0;11.866,-11.9019,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.9641,0;4,3.9641,0;10.134,-4.9019,0;9.134,-4.9019,0;6,3.9641,0;6,2.9641,0;9.134,-.9019,0;10.134,-.9019,0;-1.933,-4.5801,0;-1.067,-4.0801,0;5,2.9641,0;5,3.9641,0;10.134,-3.9019,0;9.134,-3.9019,0;9.134,-1.9019,0;10.134,-1.9019,0;10.134,-2.9019,0;9.134,-2.9019,0;13,-1.4019,0;14,-1.4019,0;9.5,3.0981,0;9.5,2.0981,0;14,.5981,0;13,.5981,0;11.5,2.0981,0;11.5,3.0981,0;13,-.4019,0;10.5,3.0981,0;13.067,-2.6519,0;14.75,-.8349,0;13.933,3.8481,0;
DuplicatesChEBI186976_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186976_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186976_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186976_s0.sdf