CompChem-Database: details for selected entry

ChEBI186408 (100943)

FormulaC46H79O8P
MW791.1
InChIKeyHIFCMSUSRKERGZ-GRNVIRBNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms134
Number_Heavy_Atoms55
Number_Rings0
Number_Bonds133
Rotat_Bonds43
Unbranched_Chain21
Chiral_Centers1
ONatoms8
HB_Donor2
HB_Acceptor5
OpenEye_HB_Donors2
OpenEye_HB_Acceptors3
Lipinski_HB_Donors2
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP13.75
logP13.4604
PSA129.17
MR235.034
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-479.75607
PM7_Total_Energy_ev-9258.87536
PM7_Electronic_Energy_ev-112306.71195
PM7_Dipole_Debye0.80482
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.338
PM7_LUMO_Energy_ev-0.477
PM7_COSMO_Area_square_ang844.04
PM7_COSMO_Volue_cubic_ang1129.4
PM7_Electron_Affinity_ev0.477
PM7_Ionization_Energy_ev9.338
PM7_Energy_Gap_ev8.861
PM7_Global_Hardness_ev4.4305
PM7_Global_Softness_ev0.2257081593499605
PM7_Chemical_Potential_ev-4.9075
PM7_Electronigativity_ev4.9075
PM7_Back_Donation_Energy_ev-1.107625
PM7_Electrophilicity_ev2.7179275758943686
OPENEYE_Name[(2~{R})-2-henicosanoyloxy-3-phosphonooxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI1/C46H79O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-45(47)52-42-44(43-53-55(49,50)51)54-46(48)41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,28,30,34,36,44H,3-4,6,8-10,12,14-16,18,20-22,24,26-27,29,31-33,35,37-43H2,1-2H3,(H2,49,50,51)/f/h49-50H
InChI_3D1S/C46H79O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-45(47)52-42-44(43-53-55(49,50)51)54-46(48)41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,28,30,34,36,44H,3-4,6,8-10,12,14-16,18,20-22,24,26-27,29,31-33,35,37-43H2,1-2H3,(H2,49,50,51)/b7-5-,13-11-,19-17-,25-23-,30-28-,36-34-/t44-/m1/s1
AuxInfo1/1/N:15,16,22,26,11,28,9,30,20,32,7,34,5,36,18,38,3,40,1,42,17,43,2,41,4,19,39,6,37,8,35,21,33,10,31,12,29,23,27,24,25,44,45,46,13,14,47,48,49,50,51,52,54,53,55/E:(49,50,51)/F:15,16,22,26,11,28,9,30,20,32,7,34,5,36,18,38,3,40,1,42,17,43,2,41,4,19,39,6,37,8,35,21,33,10,31,12,29,23,27,24,25,44,45,46,13,14,47,48,50,51,49,52,54,53,55/E:(49,50)/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s15;s12;s13s23;s14;s16;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41s42;;;s44s45;d13;d14;;;;s13s44;s14s46;s45;d49s50s51s54;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;s44;s45;s45;s46;s50;s51;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-2.5,-.866,0;-3,3.4641,0;-3,-1.7321,0;-4,3.4641,0;-5,-1.7321,0;-5,5.1962,0;-5.5,-2.5981,0;-6,5.1962,0;-7.5,7.7942,0;-5.866,10.1603,0;-4.5,-4.3301,0;-5.866,30.1603,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-4,-1.7321,0;-4.5,4.3301,0;-5,-3.4641,0;-6.5,6.0622,0;-7,6.9282,0;-5.866,11.1603,0;-5.866,29.1603,0;-5.866,12.1603,0;-5.866,28.1603,0;-5.866,13.1603,0;-5.866,27.1603,0;-5.866,14.1603,0;-5.866,26.1603,0;-5.866,15.1603,0;-5.866,25.1603,0;-5.866,16.1603,0;-5.866,24.1603,0;-5.866,17.1603,0;-5.866,23.1603,0;-5.866,18.1603,0;-5.866,22.1603,0;-5.866,19.1603,0;-5.866,21.1603,0;-5.866,20.1603,0;-6,8.6603,0;-4,8.6603,0;-5,8.6603,0;-8.5,7.7942,0;-6.7321,9.6603,0;-1,8.6603,0;-2,7.6603,0;-2,9.6603,0;-7,8.6603,0;-5,9.6603,0;-3,8.6603,0;-2,8.6603,0;.5,0,0;-.75,2.1651,0;-.25,-1.299,0;-2.25,1.299,0;-2.75,-.433,0;-2.75,3.8971,0;-2.75,-2.1651,0;-4.25,3.0311,0;-5.25,-1.299,0;-4.75,5.6292,0;-6,-2.5981,0;-6.25,4.7631,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;-6.366,30.1603,0;-5.366,30.1603,0;-5.866,30.6603,0;-.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;-4,-1.2321,0;-4,-2.2321,0;-4.067,4.5801,0;-4.933,4.0801,0;-4.567,-3.2141,0;-5.433,-3.7141,0;-6.067,6.3122,0;-6.933,5.8122,0;-7.433,6.6782,0;-6.567,7.1782,0;-6.366,11.1603,0;-5.366,11.1603,0;-5.366,29.1603,0;-6.366,29.1603,0;-6.366,12.1603,0;-5.366,12.1603,0;-5.366,28.1603,0;-6.366,28.1603,0;-6.366,13.1603,0;-5.366,13.1603,0;-5.366,27.1603,0;-6.366,27.1603,0;-6.366,14.1603,0;-5.366,14.1603,0;-5.366,26.1603,0;-6.366,26.1603,0;-6.366,15.1603,0;-5.366,15.1603,0;-5.366,25.1603,0;-6.366,25.1603,0;-6.366,16.1603,0;-5.366,16.1603,0;-5.366,24.1603,0;-6.366,24.1603,0;-6.366,17.1603,0;-5.366,17.1603,0;-5.366,23.1603,0;-6.366,23.1603,0;-6.366,18.1603,0;-5.366,18.1603,0;-5.366,22.1603,0;-6.366,22.1603,0;-6.366,19.1603,0;-5.366,19.1603,0;-5.366,21.1603,0;-6.366,21.1603,0;-6.366,20.1603,0;-5.366,20.1603,0;-6,8.1603,0;-6,9.1603,0;-4,9.1603,0;-4,8.1603,0;-5,8.1603,0;-1.567,7.4103,0;-2.433,9.9103,0;
DuplicatesChEBI186408
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186408.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186408.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186408.sdf