CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184343 (99078)

Formula C₅₈H₁₀₆O₅

MW 883.47

InChIKey IEYUWTSKPUBHDM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 169

Number_Heavy_Atoms 63

Number_Rings 0

Number_Bonds 168

Rotat_Bonds 53

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 21.48

logP 18.7366

PSA 61.83

MR 282.679

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -396.75979

PM7_Total_Energy_ev -10035.43212

PM7_Electronic_Energy_ev -154811.96323

PM7_Dipole_Debye 0.98609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.572

PM7_LUMO_Energy_ev 0.921

PM7_COSMO_Area_square_ang 923.51

PM7_COSMO_Volue_cubic_ang 1395.93

PM7_Electron_Affinity_ev -0.921

PM7_Ionization_Energy_ev 9.572

PM7_Energy_Gap_ev 10.493

PM7_Global_Hardness_ev 5.2465

PM7_Global_Softness_ev 0.1906032593157343

PM7_Chemical_Potential_ev -4.3255

PM7_Electronigativity_ev 4.3255

PM7_Back_Donation_Energy_ev -1.311625

PM7_Electrophilicity_ev 1.7830887496426189

OPENEYE_Name [(1~{R})-1-(octadecoxymethyl)-2-pentadecanoyloxy-ethyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate

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

Canonical_SMILES CCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCC/C=CC/C=C/C/C=CC/C=CCCCCC)COCCCCCCCCCCCCCCCCCC

InChI 1/C58H106O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-37-40-43-46-49-52-58(60)63-56(55-62-57(59)51-48-45-42-39-36-24-21-18-15-12-9-6-3)54-61-53-50-47-44-41-38-35-33-28-26-23-20-17-14-11-8-5-2/h16,19,25,27,30-31,34,37,56H,4-15,17-18,20-24,26,28-29,32-33,35-36,38-55H2,1-3H3

InChI_3D 1S/C58H106O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-37-40-43-46-49-52-58(60)63-56(55-62-57(59)51-48-45-42-39-36-24-21-18-15-12-9-6-3)54-61-53-50-47-44-41-38-35-33-28-26-23-20-17-14-11-8-5-2/h16,19,25,27,30-31,34,37,56H,4-15,17-18,20-24,26,28-29,32-33,35-36,38-55H2,1-3H3/b19-16-,27-25-,31-30-,37-34-/t56-/m1/s1

AuxInfo 1/0/N:11,13,12,21,23,22,28,30,29,24,34,33,17,37,36,7,40,39,5,43,42,15,45,44,3,46,1,47,14,2,4,16,48,6,49,41,8,50,38,18,51,35,25,52,32,31,53,26,27,54,19,20,55,57,56,58,9,10,59,60,63,61,62/rA:169cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s13;s17;s18;s19;s20;s21s24;s22;s23;s25s27;s26;s29;s30;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41s42;s43;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;;;s56s57;d9;d10;s9s56;s10s58;s55s57;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;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;/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;2,3.4641,0;10.366,5.0981,0;8,3.4641,0;-.5,-6.0622,0;10.366,19.0981,0;9.5,-17.4019,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,3.4641,0;10.366,6.0981,0;7,3.4641,0;-1,-5.1962,0;10.366,18.0981,0;9.5,-16.4019,0;-2,-3.4641,0;4,3.4641,0;10.366,7.0981,0;6,3.4641,0;-1.5,-4.3301,0;10.366,17.0981,0;9.5,-15.4019,0;5,3.4641,0;10.366,8.0981,0;10.366,16.0981,0;9.5,-14.4019,0;10.366,9.0981,0;10.366,15.0981,0;9.5,-13.4019,0;10.366,10.0981,0;10.366,14.0981,0;9.5,-12.4019,0;10.366,11.0981,0;10.366,13.0981,0;9.5,-11.4019,0;10.366,12.0981,0;9.5,-10.4019,0;9.5,-9.4019,0;9.5,-8.4019,0;9.5,-7.4019,0;9.5,-6.4019,0;9.5,-5.4019,0;9.5,-4.4019,0;9.5,-3.4019,0;9.5,-2.4019,0;9.5,-1.4019,0;9.5,-.4019,0;9.5,3.5981,0;9.5,1.5981,0;9.5,2.5981,0;11.232,4.5981,0;8.5,4.3301,0;9.5,4.5981,0;8.5,2.5981,0;9.5,.5981,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-3.5,-1.7321,0;1.75,3.8971,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;10.866,19.0981,0;9.866,19.0981,0;10.366,19.5981,0;10,-17.4019,0;9,-17.4019,0;9.5,-17.9019,0;-.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;3,2.9641,0;3,3.9641,0;10.866,6.0981,0;9.866,6.0981,0;7,3.9641,0;7,2.9641,0;-1.433,-5.4462,0;-.567,-4.9462,0;9.866,18.0981,0;10.866,18.0981,0;9,-16.4019,0;10,-16.4019,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.9641,0;4,3.9641,0;10.866,7.0981,0;9.866,7.0981,0;6,3.9641,0;6,2.9641,0;-1.933,-4.5801,0;-1.067,-4.0801,0;9.866,17.0981,0;10.866,17.0981,0;9,-15.4019,0;10,-15.4019,0;5,2.9641,0;5,3.9641,0;10.866,8.0981,0;9.866,8.0981,0;9.866,16.0981,0;10.866,16.0981,0;10,-14.4019,0;9,-14.4019,0;10.866,9.0981,0;9.866,9.0981,0;9.866,15.0981,0;10.866,15.0981,0;10,-13.4019,0;9,-13.4019,0;10.866,10.0981,0;9.866,10.0981,0;9.866,14.0981,0;10.866,14.0981,0;10,-12.4019,0;9,-12.4019,0;10.866,11.0981,0;9.866,11.0981,0;9.866,13.0981,0;10.866,13.0981,0;10,-11.4019,0;9,-11.4019,0;10.866,12.0981,0;9.866,12.0981,0;10,-10.4019,0;9,-10.4019,0;10,-9.4019,0;9,-9.4019,0;10,-8.4019,0;9,-8.4019,0;10,-7.4019,0;9,-7.4019,0;10,-6.4019,0;9,-6.4019,0;10,-5.4019,0;9,-5.4019,0;10,-4.4019,0;9,-4.4019,0;10,-3.4019,0;9,-3.4019,0;10,-2.4019,0;9,-2.4019,0;10,-1.4019,0;9,-1.4019,0;10,-.4019,0;9,-.4019,0;10,3.5981,0;9,3.5981,0;9,1.5981,0;10,1.5981,0;10,2.5981,0;

Duplicates ChEBI184343

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184343.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184343.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184343.sdf

Formula	C₅₈H₁₀₆O₅
MW	883.47
InChIKey	IEYUWTSKPUBHDM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	169
Number_Heavy_Atoms	63
Number_Rings	0
Number_Bonds	168
Rotat_Bonds	53
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	21.48
logP	18.7366
PSA	61.83
MR	282.679
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-396.75979
PM7_Total_Energy_ev	-10035.43212
PM7_Electronic_Energy_ev	-154811.96323
PM7_Dipole_Debye	0.98609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.572
PM7_LUMO_Energy_ev	0.921
PM7_COSMO_Area_square_ang	923.51
PM7_COSMO_Volue_cubic_ang	1395.93
PM7_Electron_Affinity_ev	-0.921
PM7_Ionization_Energy_ev	9.572
PM7_Energy_Gap_ev	10.493
PM7_Global_Hardness_ev	5.2465
PM7_Global_Softness_ev	0.1906032593157343
PM7_Chemical_Potential_ev	-4.3255
PM7_Electronigativity_ev	4.3255
PM7_Back_Donation_Energy_ev	-1.311625
PM7_Electrophilicity_ev	1.7830887496426189
OPENEYE_Name	[(1~{R})-1-(octadecoxymethyl)-2-pentadecanoyloxy-ethyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILES	C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCC/C=CC/C=C/C/C=CC/C=CCCCCC)COCCCCCCCCCCCCCCCCCC
InChI	1/C58H106O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-37-40-43-46-49-52-58(60)63-56(55-62-57(59)51-48-45-42-39-36-24-21-18-15-12-9-6-3)54-61-53-50-47-44-41-38-35-33-28-26-23-20-17-14-11-8-5-2/h16,19,25,27,30-31,34,37,56H,4-15,17-18,20-24,26,28-29,32-33,35-36,38-55H2,1-3H3
InChI_3D	1S/C58H106O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-37-40-43-46-49-52-58(60)63-56(55-62-57(59)51-48-45-42-39-36-24-21-18-15-12-9-6-3)54-61-53-50-47-44-41-38-35-33-28-26-23-20-17-14-11-8-5-2/h16,19,25,27,30-31,34,37,56H,4-15,17-18,20-24,26,28-29,32-33,35-36,38-55H2,1-3H3/b19-16-,27-25-,31-30-,37-34-/t56-/m1/s1
AuxInfo	1/0/N:11,13,12,21,23,22,28,30,29,24,34,33,17,37,36,7,40,39,5,43,42,15,45,44,3,46,1,47,14,2,4,16,48,6,49,41,8,50,38,18,51,35,25,52,32,31,53,26,27,54,19,20,55,57,56,58,9,10,59,60,63,61,62/rA:169cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s13;s17;s18;s19;s20;s21s24;s22;s23;s25s27;s26;s29;s30;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41s42;s43;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;;;s56s57;d9;d10;s9s56;s10s58;s55s57;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;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;/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;2,3.4641,0;10.366,5.0981,0;8,3.4641,0;-.5,-6.0622,0;10.366,19.0981,0;9.5,-17.4019,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,3.4641,0;10.366,6.0981,0;7,3.4641,0;-1,-5.1962,0;10.366,18.0981,0;9.5,-16.4019,0;-2,-3.4641,0;4,3.4641,0;10.366,7.0981,0;6,3.4641,0;-1.5,-4.3301,0;10.366,17.0981,0;9.5,-15.4019,0;5,3.4641,0;10.366,8.0981,0;10.366,16.0981,0;9.5,-14.4019,0;10.366,9.0981,0;10.366,15.0981,0;9.5,-13.4019,0;10.366,10.0981,0;10.366,14.0981,0;9.5,-12.4019,0;10.366,11.0981,0;10.366,13.0981,0;9.5,-11.4019,0;10.366,12.0981,0;9.5,-10.4019,0;9.5,-9.4019,0;9.5,-8.4019,0;9.5,-7.4019,0;9.5,-6.4019,0;9.5,-5.4019,0;9.5,-4.4019,0;9.5,-3.4019,0;9.5,-2.4019,0;9.5,-1.4019,0;9.5,-.4019,0;9.5,3.5981,0;9.5,1.5981,0;9.5,2.5981,0;11.232,4.5981,0;8.5,4.3301,0;9.5,4.5981,0;8.5,2.5981,0;9.5,.5981,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-3.5,-1.7321,0;1.75,3.8971,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;10.866,19.0981,0;9.866,19.0981,0;10.366,19.5981,0;10,-17.4019,0;9,-17.4019,0;9.5,-17.9019,0;-.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;3,2.9641,0;3,3.9641,0;10.866,6.0981,0;9.866,6.0981,0;7,3.9641,0;7,2.9641,0;-1.433,-5.4462,0;-.567,-4.9462,0;9.866,18.0981,0;10.866,18.0981,0;9,-16.4019,0;10,-16.4019,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.9641,0;4,3.9641,0;10.866,7.0981,0;9.866,7.0981,0;6,3.9641,0;6,2.9641,0;-1.933,-4.5801,0;-1.067,-4.0801,0;9.866,17.0981,0;10.866,17.0981,0;9,-15.4019,0;10,-15.4019,0;5,2.9641,0;5,3.9641,0;10.866,8.0981,0;9.866,8.0981,0;9.866,16.0981,0;10.866,16.0981,0;10,-14.4019,0;9,-14.4019,0;10.866,9.0981,0;9.866,9.0981,0;9.866,15.0981,0;10.866,15.0981,0;10,-13.4019,0;9,-13.4019,0;10.866,10.0981,0;9.866,10.0981,0;9.866,14.0981,0;10.866,14.0981,0;10,-12.4019,0;9,-12.4019,0;10.866,11.0981,0;9.866,11.0981,0;9.866,13.0981,0;10.866,13.0981,0;10,-11.4019,0;9,-11.4019,0;10.866,12.0981,0;9.866,12.0981,0;10,-10.4019,0;9,-10.4019,0;10,-9.4019,0;9,-9.4019,0;10,-8.4019,0;9,-8.4019,0;10,-7.4019,0;9,-7.4019,0;10,-6.4019,0;9,-6.4019,0;10,-5.4019,0;9,-5.4019,0;10,-4.4019,0;9,-4.4019,0;10,-3.4019,0;9,-3.4019,0;10,-2.4019,0;9,-2.4019,0;10,-1.4019,0;9,-1.4019,0;10,-.4019,0;9,-.4019,0;10,3.5981,0;9,3.5981,0;9,1.5981,0;10,1.5981,0;10,2.5981,0;
Duplicates	ChEBI184343
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184343.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184343.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184343.sdf