CompChem-Database: details for selected entry

ChEBI184971 (99658)

FormulaC59H110O5
MW899.51
InChIKeyWILIPRUTQGFVKE-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms174
Number_Heavy_Atoms64
Number_Rings0
Number_Bonds173
Rotat_Bonds55
Unbranched_Chain19
Chiral_Centers1
ONatoms5
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors5
Lipinski_Violations2
XLogP30
XLogP22.63
logP19.3507
PSA61.83
MR287.96
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-429.56225
PM7_Total_Energy_ev-10213.10252
PM7_Electronic_Energy_ev-154539.37876
PM7_Dipole_Debye1.48001
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.443
PM7_LUMO_Energy_ev1.048
PM7_COSMO_Area_square_ang914.38
PM7_COSMO_Volue_cubic_ang1403.89
PM7_Electron_Affinity_ev-1.048
PM7_Ionization_Energy_ev9.443
PM7_Energy_Gap_ev10.491
PM7_Global_Hardness_ev5.2455
PM7_Global_Softness_ev0.19063959584405682
PM7_Chemical_Potential_ev-4.1975
PM7_Electronigativity_ev4.1975
PM7_Back_Donation_Energy_ev-1.311375
PM7_Electrophilicity_ev1.6794401153369556
OPENEYE_Name[(2~{S})-3-octadecanoyloxy-2-octadecoxy-propyl] (5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoate
SMILESC(=CCC=CCCCCCCCC)CC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCO[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCC/C=CC/C=CC/C=CCCCCCCCC
InChI1/C59H110O5/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-59(61)64-56-57(62-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)55-63-58(60)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h25,28,32,35,41,44,57H,4-24,26-27,29-31,33-34,36-40,42-43,45-56H2,1-3H3
InChI_3D1S/C59H110O5/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-59(61)64-56-57(62-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)55-63-58(60)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h25,28,32,35,41,44,57H,4-24,26-27,29-31,33-34,36-40,42-43,45-56H2,1-3H3/b28-25-,35-32-,44-41-/t57-/m0/s1
AuxInfo1/0/N:9,11,10,18,20,19,24,26,25,29,31,30,32,35,34,27,38,37,22,41,40,15,44,43,6,47,46,4,48,13,45,2,49,42,1,50,39,12,51,36,3,52,33,5,53,28,14,54,23,21,55,17,16,56,58,57,59,8,7,61,60,64,63,62/rA:174cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s11;s14s16;s15;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27s29;s28;s30;s31;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43s45;s44;s47;s48;s49;s50;s51;s52;s53;s54;s55;;;s57s58;d7;d8;s7s57;s8s58;s56s59;s1;s2;s3;s4;s5;s6;s9;s9;s9;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;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-2,1.7321,0;0,-3.4641,0;-4,5.1962,0;1,6.9282,0;-8,-3.4641,0;18,6.9282,0;-1.5,25.0622,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-1,-3.4641,0;-3.5,4.3301,0;2,6.9282,0;-7,-3.4641,0;17,6.9282,0;-1.5,24.0622,0;-3,3.4641,0;-2,-3.4641,0;3,6.9282,0;-6,-3.4641,0;16,6.9282,0;-1.5,23.0622,0;-3,-3.4641,0;4,6.9282,0;-5,-3.4641,0;15,6.9282,0;-1.5,22.0622,0;-4,-3.4641,0;5,6.9282,0;14,6.9282,0;-1.5,21.0622,0;6,6.9282,0;13,6.9282,0;-1.5,20.0622,0;7,6.9282,0;12,6.9282,0;-1.5,19.0622,0;8,6.9282,0;11,6.9282,0;-1.5,18.0622,0;9,6.9282,0;10,6.9282,0;-1.5,17.0622,0;-1.5,16.0622,0;-1.5,15.0622,0;-1.5,14.0622,0;-1.5,13.0622,0;-1.5,12.0622,0;-1.5,11.0622,0;-1.5,10.0622,0;-1.5,9.0622,0;-1.5,8.0622,0;-2.5,6.0622,0;-.5,6.0622,0;-1.5,6.0622,0;-5,5.1962,0;.5,7.7942,0;-3.5,6.0622,0;.5,6.0622,0;-1.5,7.0622,0;.5,0,0;-1,-.866,0;-.75,2.1651,0;1,-2.5981,0;-2.25,1.299,0;.25,-3.8971,0;-8,-2.9641,0;-8,-3.9641,0;-8.5,-3.4641,0;18,7.4282,0;18,6.4282,0;18.5,6.9282,0;-1,25.0622,0;-2,25.0622,0;-1.5,25.5622,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-1,-2.9641,0;-1,-3.9641,0;-3.933,4.0801,0;-3.067,4.5801,0;2,7.4282,0;2,6.4282,0;-7,-3.9641,0;-7,-2.9641,0;17,6.4282,0;17,7.4282,0;-2,24.0622,0;-1,24.0622,0;-2.567,3.7141,0;-3.433,3.2141,0;-2,-2.9641,0;-2,-3.9641,0;3,7.4282,0;3,6.4282,0;-6,-3.9641,0;-6,-2.9641,0;16,6.4282,0;16,7.4282,0;-2,23.0622,0;-1,23.0622,0;-3,-2.9641,0;-3,-3.9641,0;4,7.4282,0;4,6.4282,0;-5,-3.9641,0;-5,-2.9641,0;15,6.4282,0;15,7.4282,0;-2,22.0622,0;-1,22.0622,0;-4,-2.9641,0;-4,-3.9641,0;5,7.4282,0;5,6.4282,0;14,6.4282,0;14,7.4282,0;-2,21.0622,0;-1,21.0622,0;6,7.4282,0;6,6.4282,0;13,6.4282,0;13,7.4282,0;-2,20.0622,0;-1,20.0622,0;7,7.4282,0;7,6.4282,0;12,6.4282,0;12,7.4282,0;-2,19.0622,0;-1,19.0622,0;8,7.4282,0;8,6.4282,0;11,6.4282,0;11,7.4282,0;-2,18.0622,0;-1,18.0622,0;9,7.4282,0;9,6.4282,0;10,6.4282,0;10,7.4282,0;-2,17.0622,0;-1,17.0622,0;-2,16.0622,0;-1,16.0622,0;-2,15.0622,0;-1,15.0622,0;-1,14.0622,0;-2,14.0622,0;-1,13.0622,0;-2,13.0622,0;-1,12.0622,0;-2,12.0622,0;-1,11.0622,0;-2,11.0622,0;-1,10.0622,0;-2,10.0622,0;-1,9.0622,0;-2,9.0622,0;-1,8.0622,0;-2,8.0622,0;-2.5,5.5622,0;-2.5,6.5622,0;-.5,6.5622,0;-.5,5.5622,0;-1.5,5.5622,0;
DuplicatesChEBI184971
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184971.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184971.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184971.sdf