CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185956 (100531)

Formula C₅₃H₉₀O₆

MW 823.29

InChIKey UPZFPCJGSVTLNQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 149

Number_Heavy_Atoms 59

Number_Rings 0

Number_Bonds 148

Rotat_Bonds 46

Unbranched_Chain 21

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 16.32

logP 15.8647

PSA 78.9

MR 257.896

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -366.7555

PM7_Total_Energy_ev -9498.79655

PM7_Electronic_Energy_ev -142547.33675

PM7_Dipole_Debye 3.87111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.331

PM7_LUMO_Energy_ev 0.81

PM7_COSMO_Area_square_ang 780.2

PM7_COSMO_Volue_cubic_ang 1224.33

PM7_Electron_Affinity_ev -0.81

PM7_Ionization_Energy_ev 9.331

PM7_Energy_Gap_ev 10.141

PM7_Global_Hardness_ev 5.0705

PM7_Global_Softness_ev 0.1972192091509713

PM7_Chemical_Potential_ev -4.2605

PM7_Electronigativity_ev 4.2605

PM7_Back_Donation_Energy_ev -1.267625

PM7_Electrophilicity_ev 1.789947761561976

OPENEYE_Name [(2~{R})-2,3-bis[[(~{Z})-tetradec-9-enoyl]oxy]propyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate

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

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

InChI 1/C53H90O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-32-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-31-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-20-17-14-11-8-5-2/h14-19,23-24,26-27,29,32,50H,4-13,20-22,25,28,30-31,33-49H2,1-3H3

InChI_3D 1S/C53H90O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-32-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-31-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-20-17-14-11-8-5-2/h14-19,23-24,26-27,29,32,50H,4-13,20-22,25,28,30-31,33-49H2,1-3H3/b17-14-,18-15-,19-16-,24-23-,27-26-,32-29-/t50-/m1/s1

AuxInfo 1/0/N:18,16,17,33,31,32,43,36,37,34,24,25,22,9,10,7,11,12,5,26,27,20,3,1,19,2,4,21,6,38,39,8,45,23,46,49,35,50,47,44,48,41,40,42,29,28,30,52,51,53,14,13,15,55,54,56,58,57,59/rA:149cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s22;s23;s24s31;s25s32;s26;s27;s28;s29;s30;s33s34;s35s40;s38;s39;s41;s42;s45s47;s46s48;;;s51s52;d13;d14;d15;s13s51;s14s52;s15s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,1.7321,0;21.5,2.5981,0;10.5,12.5981,0;21,3.4641,0;9.634,12.0981,0;8,1.7321,0;13,3.4641,0;9.634,4.0981,0;25.5,2.5981,0;10.5,16.5981,0;-.5,-6.0622,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,1.7321,0;22.5,2.5981,0;10.5,13.5981,0;20,3.4641,0;9.634,11.0981,0;7,1.7321,0;14,3.4641,0;9.634,5.0981,0;24.5,2.5981,0;10.5,15.5981,0;-1,-5.1962,0;-2,-3.4641,0;4,1.7321,0;23.5,2.5981,0;10.5,14.5981,0;19,3.4641,0;9.634,10.0981,0;6,1.7321,0;15,3.4641,0;9.634,6.0981,0;-1.5,-4.3301,0;5,1.7321,0;18,3.4641,0;9.634,9.0981,0;16,3.4641,0;9.634,7.0981,0;17,3.4641,0;9.634,8.0981,0;9.5,2.5981,0;11.5,2.5981,0;10.5,2.5981,0;8.5,.866,0;12.5,4.3301,0;8.768,3.5981,0;8.5,2.5981,0;12.5,2.5981,0;10.5,3.5981,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,3.0311,0;-3.5,-1.7321,0;1.75,1.299,0;21.25,2.1651,0;10.933,12.3481,0;21.25,3.8971,0;9.201,12.3481,0;25.5,3.0981,0;25.5,2.0981,0;26,2.5981,0;10,16.5981,0;11,16.5981,0;10.5,17.0981,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-.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;3,2.2321,0;3,1.2321,0;22.5,3.0981,0;22.5,2.0981,0;10,13.5981,0;11,13.5981,0;20,2.9641,0;20,3.9641,0;10.134,11.0981,0;9.134,11.0981,0;7,1.2321,0;7,2.2321,0;14,3.9641,0;14,2.9641,0;9.134,5.0981,0;10.134,5.0981,0;24.5,2.0981,0;24.5,3.0981,0;11,15.5981,0;10,15.5981,0;-1.433,-5.4462,0;-.567,-4.9462,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.2321,0;4,1.2321,0;23.5,3.0981,0;23.5,2.0981,0;10,14.5981,0;11,14.5981,0;19,2.9641,0;19,3.9641,0;10.134,10.0981,0;9.134,10.0981,0;6,1.2321,0;6,2.2321,0;15,3.9641,0;15,2.9641,0;9.134,6.0981,0;10.134,6.0981,0;-1.933,-4.5801,0;-1.067,-4.0801,0;5,2.2321,0;5,1.2321,0;18,2.9641,0;18,3.9641,0;10.134,9.0981,0;9.134,9.0981,0;16,3.9641,0;16,2.9641,0;9.134,7.0981,0;10.134,7.0981,0;17,2.9641,0;17,3.9641,0;10.134,8.0981,0;9.134,8.0981,0;9.5,2.0981,0;9.5,3.0981,0;11.5,3.0981,0;11.5,2.0981,0;10.5,2.0981,0;

Duplicates ChEBI185956

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185956.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185956.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185956.sdf

Formula	C₅₃H₉₀O₆
MW	823.29
InChIKey	UPZFPCJGSVTLNQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	149
Number_Heavy_Atoms	59
Number_Rings	0
Number_Bonds	148
Rotat_Bonds	46
Unbranched_Chain	21
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	16.32
logP	15.8647
PSA	78.9
MR	257.896
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-366.7555
PM7_Total_Energy_ev	-9498.79655
PM7_Electronic_Energy_ev	-142547.33675
PM7_Dipole_Debye	3.87111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.331
PM7_LUMO_Energy_ev	0.81
PM7_COSMO_Area_square_ang	780.2
PM7_COSMO_Volue_cubic_ang	1224.33
PM7_Electron_Affinity_ev	-0.81
PM7_Ionization_Energy_ev	9.331
PM7_Energy_Gap_ev	10.141
PM7_Global_Hardness_ev	5.0705
PM7_Global_Softness_ev	0.1972192091509713
PM7_Chemical_Potential_ev	-4.2605
PM7_Electronigativity_ev	4.2605
PM7_Back_Donation_Energy_ev	-1.267625
PM7_Electrophilicity_ev	1.789947761561976
OPENEYE_Name	[(2~{R})-2,3-bis[[(~{Z})-tetradec-9-enoyl]oxy]propyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILES	C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCC)OC(=O)CCCCCCCC=CCCCC
Canonical_SMILES	CCCC/C=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=CCCCC)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI	1/C53H90O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-32-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-31-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-20-17-14-11-8-5-2/h14-19,23-24,26-27,29,32,50H,4-13,20-22,25,28,30-31,33-49H2,1-3H3
InChI_3D	1S/C53H90O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-32-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-31-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-20-17-14-11-8-5-2/h14-19,23-24,26-27,29,32,50H,4-13,20-22,25,28,30-31,33-49H2,1-3H3/b17-14-,18-15-,19-16-,24-23-,27-26-,32-29-/t50-/m1/s1
AuxInfo	1/0/N:18,16,17,33,31,32,43,36,37,34,24,25,22,9,10,7,11,12,5,26,27,20,3,1,19,2,4,21,6,38,39,8,45,23,46,49,35,50,47,44,48,41,40,42,29,28,30,52,51,53,14,13,15,55,54,56,58,57,59/rA:149cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s22;s23;s24s31;s25s32;s26;s27;s28;s29;s30;s33s34;s35s40;s38;s39;s41;s42;s45s47;s46s48;;;s51s52;d13;d14;d15;s13s51;s14s52;s15s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,1.7321,0;21.5,2.5981,0;10.5,12.5981,0;21,3.4641,0;9.634,12.0981,0;8,1.7321,0;13,3.4641,0;9.634,4.0981,0;25.5,2.5981,0;10.5,16.5981,0;-.5,-6.0622,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,1.7321,0;22.5,2.5981,0;10.5,13.5981,0;20,3.4641,0;9.634,11.0981,0;7,1.7321,0;14,3.4641,0;9.634,5.0981,0;24.5,2.5981,0;10.5,15.5981,0;-1,-5.1962,0;-2,-3.4641,0;4,1.7321,0;23.5,2.5981,0;10.5,14.5981,0;19,3.4641,0;9.634,10.0981,0;6,1.7321,0;15,3.4641,0;9.634,6.0981,0;-1.5,-4.3301,0;5,1.7321,0;18,3.4641,0;9.634,9.0981,0;16,3.4641,0;9.634,7.0981,0;17,3.4641,0;9.634,8.0981,0;9.5,2.5981,0;11.5,2.5981,0;10.5,2.5981,0;8.5,.866,0;12.5,4.3301,0;8.768,3.5981,0;8.5,2.5981,0;12.5,2.5981,0;10.5,3.5981,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,3.0311,0;-3.5,-1.7321,0;1.75,1.299,0;21.25,2.1651,0;10.933,12.3481,0;21.25,3.8971,0;9.201,12.3481,0;25.5,3.0981,0;25.5,2.0981,0;26,2.5981,0;10,16.5981,0;11,16.5981,0;10.5,17.0981,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-.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;3,2.2321,0;3,1.2321,0;22.5,3.0981,0;22.5,2.0981,0;10,13.5981,0;11,13.5981,0;20,2.9641,0;20,3.9641,0;10.134,11.0981,0;9.134,11.0981,0;7,1.2321,0;7,2.2321,0;14,3.9641,0;14,2.9641,0;9.134,5.0981,0;10.134,5.0981,0;24.5,2.0981,0;24.5,3.0981,0;11,15.5981,0;10,15.5981,0;-1.433,-5.4462,0;-.567,-4.9462,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.2321,0;4,1.2321,0;23.5,3.0981,0;23.5,2.0981,0;10,14.5981,0;11,14.5981,0;19,2.9641,0;19,3.9641,0;10.134,10.0981,0;9.134,10.0981,0;6,1.2321,0;6,2.2321,0;15,3.9641,0;15,2.9641,0;9.134,6.0981,0;10.134,6.0981,0;-1.933,-4.5801,0;-1.067,-4.0801,0;5,2.2321,0;5,1.2321,0;18,2.9641,0;18,3.9641,0;10.134,9.0981,0;9.134,9.0981,0;16,3.9641,0;16,2.9641,0;9.134,7.0981,0;10.134,7.0981,0;17,2.9641,0;17,3.9641,0;10.134,8.0981,0;9.134,8.0981,0;9.5,2.0981,0;9.5,3.0981,0;11.5,3.0981,0;11.5,2.0981,0;10.5,2.0981,0;
Duplicates	ChEBI185956
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185956.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185956.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185956.sdf