CompChem-Database: details for selected entry

ChEBI180883_s0 (96667)

FormulaC42H72O13P2
MW846.97
InChIKeyGSQFLGBNQNDGTO-YQENEGPONA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms129
Number_Heavy_Atoms57
Number_Rings0
Number_Bonds128
Rotat_Bonds44
Unbranched_Chain17
Chiral_Centers2
ONatoms13
HB_Donor4
HB_Acceptor8
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors4
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP8.74
logP10.2242
PSA214.97
MR228.963
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-729.32023
PM7_Total_Energy_ev-10326.85963
PM7_Electronic_Energy_ev-140678.10626
PM7_Dipole_Debye5.6901
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.307
PM7_LUMO_Energy_ev-0.34
PM7_COSMO_Area_square_ang716.6
PM7_COSMO_Volue_cubic_ang1099.98
PM7_Electron_Affinity_ev0.34
PM7_Ionization_Energy_ev9.307
PM7_Energy_Gap_ev8.967
PM7_Global_Hardness_ev4.4835
PM7_Global_Softness_ev0.2230400356864057
PM7_Chemical_Potential_ev-4.8235
PM7_Electronigativity_ev4.8235
PM7_Back_Donation_Energy_ev-1.120875
PM7_Electrophilicity_ev2.594641714062674
OPENEYE_Name[(2~{R})-3-[hydroxy-[(2~{S})-2-hydroxy-3-phosphonooxy-propoxy]phosphoryl]oxy-2-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-propyl] (6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoate
SMILESC(=CCC=CCCCCC)CC=CCCCCC(=O)OCC(COP(=O)(O)OCC(COP(=O)(O)O)O)OC(=O)CCCCC=CCC=CCC=CCCCCC
Canonical_SMILESCCCCC/C=CC/C=CC/C=CCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@H](COP(=O)(O)O)O)O
InChI1/C42H72O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,39-40,43H,3-10,15-16,21-22,27-38H2,1-2H3,(H,49,50)(H2,46,47,48)/f/h46-47,49H
InChI_3D1S/C42H72O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,39-40,43H,3-10,15-16,21-22,27-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-/t39-,40+/m0/s1
AuxInfo1/1/N:15,16,27,28,35,36,31,32,23,24,11,12,7,8,19,20,3,4,1,2,17,18,5,6,9,10,21,22,29,30,33,34,25,26,39,40,37,38,42,41,13,14,47,43,44,45,48,49,46,50,51,53,55,54,52,56,57/E:(46,47,48)(49,50)/F:15,16,27,28,35,36,31,32,23,24,11,12,7,8,19,20,3,4,1,2,17,18,5,6,9,10,21,22,29,30,33,34,25,26,39,40,37,38,42,41,13,14,47,43,44,48,49,45,50,46,51,53,55,54,52,56,57/E:(46,47)/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;s1s5;s2s6;s3s7;s4s8;s9;s10;s11;s12;s13;s14;s15;s16;s21;s22;s23;s24;s25s29;s26s30;s27s31;s28s32;;;;;s37s38;s39s40;d13;d14;;;s42;;;;s13s37;s14s41;s39;s38;s40;d45s48s49s53;d46s50s54s55;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;s42;s47;s48;s49;s50;/rC:;2.7942,13.1603,0;-.5,-.866,0;3.6603,12.6603,0;-1,1.7321,0;1.0622,12.1603,0;-2.5,-.866,0;5.3923,13.6603,0;-2,1.7321,0;1.0622,11.1603,0;-3,-1.7321,0;6.2583,13.1603,0;-4.5,6.0622,0;-3.2679,8.6603,0;-.5,-6.0622,0;10.5885,15.6603,0;-.5,.866,0;1.9282,12.6603,0;-1.5,-.866,0;4.5263,13.1603,0;-2.5,2.5981,0;.1962,10.6603,0;-2.5,-2.5981,0;7.1244,13.6603,0;-4,5.1962,0;-2.4019,9.1603,0;-1,-5.1962,0;9.7224,15.1603,0;-3,3.4641,0;-.6699,10.1603,0;-2,-3.4641,0;7.9904,14.1603,0;-3.5,4.3301,0;-1.5359,9.6603,0;-1.5,-4.3301,0;8.8564,14.6603,0;-4.5,7.7942,0;-5.5,9.5263,0;-9.9641,9.2583,0;-8.232,10.2583,0;-5,8.6603,0;-9.0981,9.7583,0;-5.5,6.0622,0;-3.2679,7.6603,0;-12.5622,7.7583,0;-5.634,11.7583,0;-8.5981,8.8923,0;-11.1961,7.3923,0;-12.1961,9.1244,0;-7,12.1244,0;-4,6.9282,0;-4.134,9.1603,0;-10.8301,8.7583,0;-6,10.3923,0;-7.366,10.7583,0;-11.6961,8.2583,0;-6.5,11.2583,0;.5,0,0;2.7942,13.6603,0;-.25,-1.299,0;3.6603,12.1603,0;-.75,2.1651,0;.6292,12.4103,0;-2.75,-.433,0;5.3923,14.1603,0;-2.25,1.299,0;1.4952,10.9103,0;-3.5,-1.7321,0;6.2583,12.6603,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;10.3385,16.0933,0;10.8385,15.2272,0;11.0215,15.9103,0;-.067,1.116,0;-.933,.616,0;1.6782,13.0933,0;2.1782,12.2272,0;-1.5,-.366,0;-1.5,-1.366,0;4.2763,13.5933,0;4.7763,12.7272,0;-2.067,2.8481,0;-2.933,2.3481,0;-.0538,11.0933,0;.4462,10.2272,0;-2.067,-2.3481,0;-2.933,-2.8481,0;6.8744,14.0933,0;7.3744,13.2272,0;-4.433,4.9462,0;-3.567,5.4462,0;-2.1519,8.7272,0;-2.6519,9.5933,0;-1.433,-5.4462,0;-.567,-4.9462,0;9.9724,14.7272,0;9.4724,15.5933,0;-2.567,3.7141,0;-3.433,3.2141,0;-.9199,10.5933,0;-.4199,9.7272,0;-1.567,-3.2141,0;-2.433,-3.7141,0;7.7404,14.5933,0;8.2404,13.7272,0;-3.933,4.0801,0;-3.067,4.5801,0;-1.2859,9.2272,0;-1.7859,10.0933,0;-1.933,-4.5801,0;-1.067,-4.0801,0;9.1064,14.2272,0;8.6064,15.0933,0;-4.933,7.5442,0;-4.067,8.0442,0;-5.067,9.7763,0;-5.933,9.2763,0;-10.2141,9.6913,0;-9.7141,8.8253,0;-7.982,9.8253,0;-8.482,10.6913,0;-5.433,8.4103,0;-9.3481,10.1913,0;-8.8481,8.4593,0;-11.4461,6.9593,0;-11.9461,9.5574,0;-6.75,12.5574,0;
DuplicatesChEBI180883_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180883_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180883_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180883_s0.sdf