CompChem-Database: details for selected entry

ChEBI187215 (101657)

FormulaC42H77O8P
MW741.04
InChIKeyMNHQXWQBHIRTRL-XAIUAXLWNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms128
Number_Heavy_Atoms51
Number_Rings0
Number_Bonds127
Rotat_Bonds42
Unbranched_Chain20
Chiral_Centers1
ONatoms8
HB_Donor2
HB_Acceptor5
OpenEye_HB_Donors2
OpenEye_HB_Acceptors3
Lipinski_HB_Donors2
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP13.74
logP12.572
PSA129.17
MR217.228
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-531.65571
PM7_Total_Energy_ev-8742.1203
PM7_Electronic_Energy_ev-110424.81612
PM7_Dipole_Debye2.66624
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.296
PM7_LUMO_Energy_ev-0.453
PM7_COSMO_Area_square_ang755.02
PM7_COSMO_Volue_cubic_ang1073.53
PM7_Electron_Affinity_ev0.453
PM7_Ionization_Energy_ev9.296
PM7_Energy_Gap_ev8.843
PM7_Global_Hardness_ev4.4215
PM7_Global_Softness_ev0.22616759018432658
PM7_Chemical_Potential_ev-4.8745
PM7_Electronigativity_ev4.8745
PM7_Back_Donation_Energy_ev-1.105375
PM7_Electrophilicity_ev2.6869558125070676
OPENEYE_Name[(1~{R})-1-[[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxymethyl]-2-phosphonooxy-ethyl] henicosanoate
SMILESC(=CCC=CCCCCC)CC=CCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCC/C=CC/C=CC/C=CCCCCC
InChI1/C42H77O8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-42(44)50-40(39-49-51(45,46)47)38-48-41(43)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h12,14,18,22,26,28,40H,3-11,13,15-17,19-21,23-25,27,29-39H2,1-2H3,(H2,45,46,47)/f/h45-46H
InChI_3D1S/C42H77O8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-42(44)50-40(39-49-51(45,46)47)38-48-41(43)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h12,14,18,22,26,28,40H,3-11,13,15-17,19-21,23-25,27,29-39H2,1-2H3,(H2,45,46,47)/b14-12-,22-18-,28-26-/t40-/m1/s1
AuxInfo1/1/N:10,9,18,17,24,23,26,20,28,14,30,6,32,4,34,12,36,2,38,39,37,1,35,11,33,3,31,5,29,13,27,19,25,21,22,15,16,40,41,42,7,8,43,44,45,46,47,48,50,49,51/E:(45,46,47)/F:10,9,18,17,24,23,26,20,28,14,30,6,32,4,34,12,36,2,38,39,37,1,35,11,33,3,31,5,29,13,27,19,25,21,22,15,16,40,41,42,7,8,43,44,46,47,45,48,50,49,51/E:(45,46)/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s13;s14;s15s19;s16;s17s20;s18;s22;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37s38;;;s40s41;d7;d8;;;;s7s40;s8s42;s41;d45s46s47s50;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;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;s41;s42;s46;s47;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-2,1.7321,0;-3,-1.7321,0;-4.5,6.0622,0;-2.866,8.4282,0;-.5,-6.0622,0;-2.866,28.4282,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-2.5,-2.5981,0;-4,5.1962,0;-2.866,9.4282,0;-1,-5.1962,0;-2.866,27.4282,0;-3,3.4641,0;-2,-3.4641,0;-3.5,4.3301,0;-2.866,10.4282,0;-1.5,-4.3301,0;-2.866,26.4282,0;-2.866,11.4282,0;-2.866,25.4282,0;-2.866,12.4282,0;-2.866,24.4282,0;-2.866,13.4282,0;-2.866,23.4282,0;-2.866,14.4282,0;-2.866,22.4282,0;-2.866,15.4282,0;-2.866,21.4282,0;-2.866,16.4282,0;-2.866,20.4282,0;-2.866,17.4282,0;-2.866,19.4282,0;-2.866,18.4282,0;-3,6.9282,0;-1,6.9282,0;-2,6.9282,0;-5.5,6.0622,0;-3.7321,7.9282,0;2,6.9282,0;1,5.9282,0;1,7.9282,0;-4,6.9282,0;-2,7.9282,0;0,6.9282,0;1,6.9282,0;.5,0,0;-.25,-1.299,0;-.75,2.1651,0;-2.75,-.433,0;-2.25,1.299,0;-3.5,-1.7321,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-3.366,28.4282,0;-2.366,28.4282,0;-2.866,28.9282,0;-.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;-4.433,4.9462,0;-3.567,5.4462,0;-3.366,9.4282,0;-2.366,9.4282,0;-1.433,-5.4462,0;-.567,-4.9462,0;-2.366,27.4282,0;-3.366,27.4282,0;-2.567,3.7141,0;-3.433,3.2141,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-3.933,4.0801,0;-3.067,4.5801,0;-3.366,10.4282,0;-2.366,10.4282,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-2.366,26.4282,0;-3.366,26.4282,0;-3.366,11.4282,0;-2.366,11.4282,0;-2.366,25.4282,0;-3.366,25.4282,0;-3.366,12.4282,0;-2.366,12.4282,0;-2.366,24.4282,0;-3.366,24.4282,0;-3.366,13.4282,0;-2.366,13.4282,0;-2.366,23.4282,0;-3.366,23.4282,0;-3.366,14.4282,0;-2.366,14.4282,0;-2.366,22.4282,0;-3.366,22.4282,0;-3.366,15.4282,0;-2.366,15.4282,0;-2.366,21.4282,0;-3.366,21.4282,0;-3.366,16.4282,0;-2.366,16.4282,0;-2.366,20.4282,0;-3.366,20.4282,0;-3.366,17.4282,0;-2.366,17.4282,0;-2.366,19.4282,0;-3.366,19.4282,0;-3.366,18.4282,0;-2.366,18.4282,0;-3,6.4282,0;-3,7.4282,0;-1,7.4282,0;-1,6.4282,0;-2,6.4282,0;1.433,5.6782,0;.567,8.1782,0;
DuplicatesChEBI187215
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187215.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187215.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187215.sdf