CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185066 (99732)

Formula C₅₂H₉₂O₆

MW 813.3

InChIKey UMYKFOIFSMIOSQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 150

Number_Heavy_Atoms 58

Number_Rings 0

Number_Bonds 149

Rotat_Bonds 47

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 17.54

logP 15.9226

PSA 78.9

MR 254.037

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -405.93942

PM7_Total_Energy_ev -9404.40818

PM7_Electronic_Energy_ev -133461.24326

PM7_Dipole_Debye 3.97576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.588

PM7_LUMO_Energy_ev 0.86

PM7_COSMO_Area_square_ang 857.97

PM7_COSMO_Volue_cubic_ang 1260.4

PM7_Electron_Affinity_ev -0.86

PM7_Ionization_Energy_ev 9.588

PM7_Energy_Gap_ev 10.448

PM7_Global_Hardness_ev 5.224

PM7_Global_Softness_ev 0.19142419601837674

PM7_Chemical_Potential_ev -4.364

PM7_Electronigativity_ev 4.364

PM7_Back_Donation_Energy_ev -1.306

PM7_Electrophilicity_ev 1.8227886676875957

OPENEYE_Name [(1~{S})-1-[[(~{Z})-hexadec-9-enoyl]oxymethyl]-2-pentadecanoyloxy-ethyl] (6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoate

SMILES C(=CCC=CCCCCC)CC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COC(=O)CCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCC/C=CC/C=CC/C=CCCCCC)COC(=O)CCCCCCC/C=CCCCCCC

InChI 1/C52H92O6/c1-4-7-10-13-16-19-22-25-26-28-31-34-37-40-43-46-52(55)58-49(47-56-50(53)44-41-38-35-32-29-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h16,19-20,23,25-26,31,34,49H,4-15,17-18,21-22,24,27-30,32-33,35-48H2,1-3H3

InChI_3D 1S/C52H92O6/c1-4-7-10-13-16-19-22-25-26-28-31-34-37-40-43-46-52(55)58-49(47-56-50(53)44-41-38-35-32-29-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h16,19-20,23,25-26,31,34,49H,4-15,17-18,21-22,24,27-30,32-33,35-48H2,1-3H3/b19-16-,23-20-,26-25-,34-31-/t49-/m0/s1

AuxInfo 1/0/N:12,13,14,24,25,26,34,35,36,28,37,41,18,29,44,6,19,46,4,7,48,16,8,49,2,1,20,15,47,30,3,45,38,5,43,42,17,40,39,27,32,31,33,22,21,23,51,50,52,10,9,11,54,53,55,57,56,58/rA:150cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23s27;s24s28;s25;s26;s29s35;s30;s31;s32;s36;s38s39;s40;s41;s43;s44;s45;s46;s47s48;;;s50s51;d9;d10;d11;s9s50;s10s51;s11s52;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;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;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;6,12.7321,0;6.866,12.2321,0;6.866,4.2321,0;5.134,-.7679,0;4.5,2.5981,0;-.5,-6.0622,0;6,18.732,0;5.134,-14.7679,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;6,13.7321,0;6.866,11.2321,0;6.866,5.2321,0;5.134,-1.7679,0;3.5,2.5981,0;-1,-5.1962,0;6,17.732,0;5.134,-13.7679,0;1.5,2.5981,0;-2,-3.4641,0;6,14.7321,0;6.866,10.2321,0;6.866,6.2321,0;5.134,-2.7679,0;2.5,2.5981,0;-1.5,-4.3301,0;6,16.732,0;5.134,-12.7679,0;6,15.7321,0;6.866,9.2321,0;6.866,7.2321,0;5.134,-3.7679,0;5.134,-11.7679,0;6.866,8.2321,0;5.134,-4.7679,0;5.134,-10.7679,0;5.134,-5.7679,0;5.134,-9.7679,0;5.134,-6.7679,0;5.134,-8.7679,0;5.134,-7.7679,0;6,2.7321,0;6,.7321,0;6,1.7321,0;7.7321,3.7321,0;4.2679,-.2679,0;5,3.4641,0;6,3.7321,0;6,-.2679,0;5,1.7321,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-.75,3.0311,0;-3.5,-1.7321,0;5.567,12.4821,0;7.299,12.4821,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;6.5,18.732,0;5.5,18.732,0;6,19.232,0;4.634,-14.7679,0;5.634,-14.7679,0;5.134,-15.2679,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;6.5,13.7321,0;5.5,13.7321,0;6.366,11.2321,0;7.366,11.2321,0;7.366,5.2321,0;6.366,5.2321,0;4.634,-1.7679,0;5.634,-1.7679,0;3.5,3.0981,0;3.5,2.0981,0;-1.433,-5.4462,0;-.567,-4.9462,0;5.5,17.732,0;6.5,17.732,0;5.634,-13.7679,0;4.634,-13.7679,0;1.5,2.0981,0;1.5,3.0981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;6.5,14.7321,0;5.5,14.7321,0;6.366,10.2321,0;7.366,10.2321,0;7.366,6.2321,0;6.366,6.2321,0;4.634,-2.7679,0;5.634,-2.7679,0;2.5,3.0981,0;2.5,2.0981,0;-1.933,-4.5801,0;-1.067,-4.0801,0;5.5,16.732,0;6.5,16.732,0;5.634,-12.7679,0;4.634,-12.7679,0;6.5,15.7321,0;5.5,15.7321,0;6.366,9.2321,0;7.366,9.2321,0;7.366,7.2321,0;6.366,7.2321,0;4.634,-3.7679,0;5.634,-3.7679,0;5.634,-11.7679,0;4.634,-11.7679,0;6.366,8.2321,0;7.366,8.2321,0;4.634,-4.7679,0;5.634,-4.7679,0;5.634,-10.7679,0;4.634,-10.7679,0;4.634,-5.7679,0;5.634,-5.7679,0;5.634,-9.7679,0;4.634,-9.7679,0;4.634,-6.7679,0;5.634,-6.7679,0;5.634,-8.7679,0;4.634,-8.7679,0;4.634,-7.7679,0;5.634,-7.7679,0;6.5,2.7321,0;5.5,2.7321,0;5.5,.7321,0;6.5,.7321,0;6.5,1.7321,0;

Duplicates ChEBI185066

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185066.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185066.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185066.sdf

Formula	C₅₂H₉₂O₆
MW	813.3
InChIKey	UMYKFOIFSMIOSQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	150
Number_Heavy_Atoms	58
Number_Rings	0
Number_Bonds	149
Rotat_Bonds	47
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	17.54
logP	15.9226
PSA	78.9
MR	254.037
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-405.93942
PM7_Total_Energy_ev	-9404.40818
PM7_Electronic_Energy_ev	-133461.24326
PM7_Dipole_Debye	3.97576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.588
PM7_LUMO_Energy_ev	0.86
PM7_COSMO_Area_square_ang	857.97
PM7_COSMO_Volue_cubic_ang	1260.4
PM7_Electron_Affinity_ev	-0.86
PM7_Ionization_Energy_ev	9.588
PM7_Energy_Gap_ev	10.448
PM7_Global_Hardness_ev	5.224
PM7_Global_Softness_ev	0.19142419601837674
PM7_Chemical_Potential_ev	-4.364
PM7_Electronigativity_ev	4.364
PM7_Back_Donation_Energy_ev	-1.306
PM7_Electrophilicity_ev	1.8227886676875957
OPENEYE_Name	[(1~{S})-1-[[(~{Z})-hexadec-9-enoyl]oxymethyl]-2-pentadecanoyloxy-ethyl] (6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoate
SMILES	C(=CCC=CCCCCC)CC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COC(=O)CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCC/C=CC/C=CC/C=CCCCCC)COC(=O)CCCCCCC/C=CCCCCCC
InChI	1/C52H92O6/c1-4-7-10-13-16-19-22-25-26-28-31-34-37-40-43-46-52(55)58-49(47-56-50(53)44-41-38-35-32-29-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h16,19-20,23,25-26,31,34,49H,4-15,17-18,21-22,24,27-30,32-33,35-48H2,1-3H3
InChI_3D	1S/C52H92O6/c1-4-7-10-13-16-19-22-25-26-28-31-34-37-40-43-46-52(55)58-49(47-56-50(53)44-41-38-35-32-29-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h16,19-20,23,25-26,31,34,49H,4-15,17-18,21-22,24,27-30,32-33,35-48H2,1-3H3/b19-16-,23-20-,26-25-,34-31-/t49-/m0/s1
AuxInfo	1/0/N:12,13,14,24,25,26,34,35,36,28,37,41,18,29,44,6,19,46,4,7,48,16,8,49,2,1,20,15,47,30,3,45,38,5,43,42,17,40,39,27,32,31,33,22,21,23,51,50,52,10,9,11,54,53,55,57,56,58/rA:150cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23s27;s24s28;s25;s26;s29s35;s30;s31;s32;s36;s38s39;s40;s41;s43;s44;s45;s46;s47s48;;;s50s51;d9;d10;d11;s9s50;s10s51;s11s52;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;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;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;6,12.7321,0;6.866,12.2321,0;6.866,4.2321,0;5.134,-.7679,0;4.5,2.5981,0;-.5,-6.0622,0;6,18.732,0;5.134,-14.7679,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;6,13.7321,0;6.866,11.2321,0;6.866,5.2321,0;5.134,-1.7679,0;3.5,2.5981,0;-1,-5.1962,0;6,17.732,0;5.134,-13.7679,0;1.5,2.5981,0;-2,-3.4641,0;6,14.7321,0;6.866,10.2321,0;6.866,6.2321,0;5.134,-2.7679,0;2.5,2.5981,0;-1.5,-4.3301,0;6,16.732,0;5.134,-12.7679,0;6,15.7321,0;6.866,9.2321,0;6.866,7.2321,0;5.134,-3.7679,0;5.134,-11.7679,0;6.866,8.2321,0;5.134,-4.7679,0;5.134,-10.7679,0;5.134,-5.7679,0;5.134,-9.7679,0;5.134,-6.7679,0;5.134,-8.7679,0;5.134,-7.7679,0;6,2.7321,0;6,.7321,0;6,1.7321,0;7.7321,3.7321,0;4.2679,-.2679,0;5,3.4641,0;6,3.7321,0;6,-.2679,0;5,1.7321,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-.75,3.0311,0;-3.5,-1.7321,0;5.567,12.4821,0;7.299,12.4821,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;6.5,18.732,0;5.5,18.732,0;6,19.232,0;4.634,-14.7679,0;5.634,-14.7679,0;5.134,-15.2679,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;6.5,13.7321,0;5.5,13.7321,0;6.366,11.2321,0;7.366,11.2321,0;7.366,5.2321,0;6.366,5.2321,0;4.634,-1.7679,0;5.634,-1.7679,0;3.5,3.0981,0;3.5,2.0981,0;-1.433,-5.4462,0;-.567,-4.9462,0;5.5,17.732,0;6.5,17.732,0;5.634,-13.7679,0;4.634,-13.7679,0;1.5,2.0981,0;1.5,3.0981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;6.5,14.7321,0;5.5,14.7321,0;6.366,10.2321,0;7.366,10.2321,0;7.366,6.2321,0;6.366,6.2321,0;4.634,-2.7679,0;5.634,-2.7679,0;2.5,3.0981,0;2.5,2.0981,0;-1.933,-4.5801,0;-1.067,-4.0801,0;5.5,16.732,0;6.5,16.732,0;5.634,-12.7679,0;4.634,-12.7679,0;6.5,15.7321,0;5.5,15.7321,0;6.366,9.2321,0;7.366,9.2321,0;7.366,7.2321,0;6.366,7.2321,0;4.634,-3.7679,0;5.634,-3.7679,0;5.634,-11.7679,0;4.634,-11.7679,0;6.366,8.2321,0;7.366,8.2321,0;4.634,-4.7679,0;5.634,-4.7679,0;5.634,-10.7679,0;4.634,-10.7679,0;4.634,-5.7679,0;5.634,-5.7679,0;5.634,-9.7679,0;4.634,-9.7679,0;4.634,-6.7679,0;5.634,-6.7679,0;5.634,-8.7679,0;4.634,-8.7679,0;4.634,-7.7679,0;5.634,-7.7679,0;6.5,2.7321,0;5.5,2.7321,0;5.5,.7321,0;6.5,.7321,0;6.5,1.7321,0;
Duplicates	ChEBI185066
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185066.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185066.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185066.sdf