CompChem-Database: details for selected entry

ChEBI186170_s0_p7 (100721)

FormulaC42H76O9P
MW756.03
InChIKeyOOOJRSKTWRYOTQ-OJIICUHCNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms129
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds128
Rotat_Bonds43
Unbranched_Chain20
Chiral_Centers2
ONatoms9
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors2
OpenEye_HB_Acceptors5
Lipinski_HB_Donors2
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP10.79
logP11.3762
PSA141.56
MR218.801
ABS0.56
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-592.88724
PM7_Total_Energy_ev-9024.46628
PM7_Electronic_Energy_ev-124946.02786
PM7_Dipole_Debye10.38678
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-5.579
PM7_LUMO_Energy_ev3.104
PM7_COSMO_Area_square_ang656.09
PM7_COSMO_Volue_cubic_ang1088.01
PM7_Electron_Affinity_ev-3.104
PM7_Ionization_Energy_ev5.579
PM7_Energy_Gap_ev8.683
PM7_Global_Hardness_ev4.3415
PM7_Global_Softness_ev0.23033513762524474
PM7_Chemical_Potential_ev-1.2375
PM7_Electronigativity_ev1.2375
PM7_Back_Donation_Energy_ev-1.085375
PM7_Electrophilicity_ev0.17636833467695498
OPENEYE_Name[(2~{S})-2,3-dihydroxypropyl] [(2~{R})-2-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-3-[(~{Z})-octadec-1-enoxy]propyl] phosphate
SMILESC(=CCC=CCCCCC)CC=CCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC(CO)O
Canonical_SMILESCCCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI1/C42H77O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-48-38-41(39-50-52(46,47)49-37-40(44)36-43)51-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,33,35,40-41,43-44H,3-11,13,15-17,19,21-23,25,27-32,34,36-39H2,1-2H3,(H,46,47)/p-1/fC42H76O9P/q-1
InChI_3D1S/C42H77O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-48-38-41(39-50-52(46,47)49-37-40(44)36-43)51-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,33,35,40-41,43-44H,3-11,13,15-17,19,21-23,25,27-32,34,36-39H2,1-2H3,(H,46,47)/b14-12-,20-18-,26-24-,35-33-/t40-,41+/m0/s1
AuxInfo1/1/N:11,10,19,18,25,24,27,21,29,15,31,6,33,4,35,13,36,2,34,1,32,12,30,3,28,5,26,14,22,20,16,23,7,17,8,37,39,38,40,41,42,9,45,46,43,44,47,48,50,51,49,52/E:(46,47)/F:m/E:m/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;s1s3;s2s4;s5;s6;s7;s9;s10;s11;s14;s15;s16;s17s20;s18s21;s19;s22;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34s35;;;;;s37s39;s38s40;d9;;s37;s41;;s8s38;s9s42;s39;s40;d44s47s50s51;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;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;s42;s45;s46;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.9019,10.2942,0;-2.7679,9.7942,0;-3,6.9282,0;-.5,-6.0622,0;11.9545,2.2942,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-2.5,-2.5981,0;-1.0359,9.7942,0;-2.5,6.0622,0;-1,-5.1962,0;11.0885,2.7942,0;-1.5,4.3301,0;-2,-3.4641,0;-.1699,9.2942,0;-2,5.1962,0;-1.5,-4.3301,0;10.2224,3.2942,0;.6962,8.7942,0;9.3564,3.7942,0;1.5622,8.2942,0;8.4904,4.2942,0;2.4282,7.7942,0;7.6244,4.7942,0;3.2942,7.2942,0;6.7583,5.2942,0;4.1603,6.7942,0;5.8923,5.7942,0;5.0263,6.2942,0;-10.5622,4.2942,0;-3.634,8.2942,0;-8.8301,5.2942,0;-5.366,7.2942,0;-9.6962,4.7942,0;-4.5,7.7942,0;-2.5,7.7942,0;-6.5981,5.4282,0;-11.4282,3.7942,0;-10.1962,5.6603,0;-7.5981,7.1603,0;-2.7679,8.7942,0;-4,6.9282,0;-7.9641,5.7942,0;-6.232,6.7942,0;-7.0981,6.2942,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-3.5,-1.7321,0;-1.9019,10.7942,0;-3.201,10.0442,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;11.7045,1.8612,0;12.2045,2.7272,0;12.3875,2.0442,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-1.2859,9.3612,0;-.7859,10.2272,0;-2.067,6.3122,0;-2.933,5.8122,0;-1.433,-5.4462,0;-.567,-4.9462,0;11.3385,3.2272,0;10.8385,2.3612,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-.4199,8.8612,0;.0801,9.7272,0;-1.567,5.4462,0;-2.433,4.9462,0;-1.933,-4.5801,0;-1.067,-4.0801,0;10.4724,3.7272,0;9.9724,2.8612,0;.4462,8.3612,0;.9462,9.2272,0;9.6064,4.2272,0;9.1064,3.3612,0;1.3122,7.8612,0;1.8122,8.7272,0;8.7404,4.7272,0;8.2404,3.8612,0;2.1782,7.3612,0;2.6782,8.2272,0;7.8744,5.2272,0;7.3744,4.3612,0;3.0442,6.8612,0;3.5442,7.7272,0;7.0083,5.7272,0;6.5083,4.8612,0;3.9103,6.3612,0;4.4103,7.2272,0;6.1423,6.2272,0;5.6423,5.3612,0;4.7763,5.8612,0;5.2763,6.7272,0;-10.3122,3.8612,0;-10.8122,4.7272,0;-3.884,8.7272,0;-3.384,7.8612,0;-9.0801,5.7272,0;-8.5801,4.8612,0;-5.116,6.8612,0;-5.616,7.7272,0;-9.4462,4.3612,0;-4.75,8.2272,0;-11.4282,3.2942,0;-10.6962,5.6603,0;
DuplicatesChEBI186170_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186170_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186170_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186170_s0_p7.sdf