CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185184 (99842)

Formula C₅₉H₉₂O₆

MW 897.37

InChIKey LJYPDPMTLWVNQX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 157

Number_Heavy_Atoms 65

Number_Rings 0

Number_Bonds 156

Rotat_Bonds 47

Unbranched_Chain 19

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 16.01

logP 17.0853

PSA 78.9

MR 284.368

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -269.47333

PM7_Total_Energy_ev -10259.81206

PM7_Electronic_Energy_ev -152057.42962

PM7_Dipole_Debye 2.3668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.438

PM7_LUMO_Energy_ev 0.874

PM7_COSMO_Area_square_ang 890.66

PM7_COSMO_Volue_cubic_ang 1383.58

PM7_Electron_Affinity_ev -0.874

PM7_Ionization_Energy_ev 9.438

PM7_Energy_Gap_ev 10.312

PM7_Global_Hardness_ev 5.156

PM7_Global_Softness_ev 0.1939487975174554

PM7_Chemical_Potential_ev -4.282

PM7_Electronigativity_ev 4.282

PM7_Back_Donation_Energy_ev -1.289

PM7_Electrophilicity_ev 1.778076415826222

OPENEYE_Name [(2~{R})-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate

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

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

InChI 1/C59H92O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h8-9,11-12,16-21,25-28,30-32,34,38,40-41,43,56H,4-7,10,13-15,22-24,29,33,35-37,39,42,44-55H2,1-3H3

InChI_3D 1S/C59H92O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h8-9,11-12,16-21,25-28,30-32,34,38,40-41,43,56H,4-7,10,13-15,22-24,29,33,35-37,39,42,44-55H2,1-3H3/b11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,30-26-,31-27-,34-32-,41-38-,43-40-/t56-/m1/s1

AuxInfo 1/0/N:28,27,26,46,38,37,53,18,17,49,12,11,41,32,31,21,9,5,15,10,1,35,36,29,8,16,3,4,30,22,7,2,42,6,34,50,33,14,54,13,20,56,19,40,55,39,48,51,47,52,44,43,45,58,57,59,24,23,25,61,60,62,64,63,65/rA:157cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;w9;;;;;;;w11;w12;w13;w14;w15;w16;;;;;;;s1s3;s2s4;s5s11;s9s12;s6s13;s7s14;s8s15;s10s16;s17s26;s18s27;s19;s20;s21;s22;s23;s24;s25;s28;s39s43;s40;s41;s42;s44;s45s48;s46s49;s50;s51;s54s55;;;s57s58;d23;d24;d25;s23s57;s24s58;s25s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;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:;7.634,12.0981,0;-1,1.7321,0;5.9019,11.0981,0;-.5,-.866,0;8.5,11.5981,0;-.5,2.5981,0;5.0359,11.5981,0;9.366,-10.9019,0;8.5,-10.4019,0;.5,-2.5981,0;9.366,-12.9019,0;8.5,9.5981,0;1.5,2.5981,0;5.0359,13.5981,0;8.5,-8.4019,0;0,-3.4641,0;10.2321,-13.4019,0;9.366,9.0981,0;2,3.4641,0;4.1699,14.0981,0;7.634,-7.9019,0;9.366,5.0981,0;7.634,.0981,0;7,3.4641,0;-2,-3.4641,0;10.2321,-15.4019,0;4.1699,19.0981,0;-.5,.866,0;6.7679,11.5981,0;0,-1.7321,0;9.366,-11.9019,0;8.5,10.5981,0;.5,2.5981,0;5.0359,12.5981,0;8.5,-9.4019,0;-1,-3.4641,0;10.2321,-14.4019,0;9.366,8.0981,0;3,3.4641,0;4.1699,15.0981,0;7.634,-6.9019,0;9.366,6.0981,0;7.634,-.9019,0;6,3.4641,0;4.1699,18.0981,0;9.366,7.0981,0;4,3.4641,0;4.1699,16.0981,0;7.634,-5.9019,0;7.634,-1.9019,0;5,3.4641,0;4.1699,17.0981,0;7.634,-4.9019,0;7.634,-2.9019,0;7.634,-3.9019,0;8.5,3.5981,0;8.5,1.5981,0;8.5,2.5981,0;10.232,4.5981,0;6.7679,.5981,0;7.5,4.3301,0;8.5,4.5981,0;8.5,.5981,0;7.5,2.5981,0;.5,0,0;7.634,12.5981,0;-1.5,1.7321,0;5.9019,10.5981,0;-1,-.866,0;8.933,11.8481,0;-.75,3.0311,0;4.6029,11.3481,0;9.799,-10.6519,0;8.067,-10.6519,0;1,-2.5981,0;8.933,-13.1519,0;8.067,9.3481,0;1.75,2.1651,0;5.4689,13.8481,0;8.933,-8.1519,0;.25,-3.8971,0;10.6651,-13.1519,0;9.799,9.3481,0;1.75,3.8971,0;3.7369,13.8481,0;7.201,-8.1519,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;9.7321,-15.4019,0;10.7321,-15.4019,0;10.2321,-15.9019,0;4.6699,19.0981,0;3.6699,19.0981,0;4.1699,19.5981,0;-.933,.616,0;-.067,1.116,0;7.0179,11.1651,0;6.5179,12.0311,0;.433,-1.4821,0;-.433,-1.9821,0;8.866,-11.9019,0;9.866,-11.9019,0;8,10.5981,0;9,10.5981,0;.5,2.0981,0;.5,3.0981,0;5.5359,12.5981,0;4.5359,12.5981,0;9,-9.4019,0;8,-9.4019,0;-1,-2.9641,0;-1,-3.9641,0;9.7321,-14.4019,0;10.7321,-14.4019,0;8.866,8.0981,0;9.866,8.0981,0;3,2.9641,0;3,3.9641,0;4.6699,15.0981,0;3.6699,15.0981,0;8.134,-6.9019,0;7.134,-6.9019,0;9.866,6.0981,0;8.866,6.0981,0;7.134,-.9019,0;8.134,-.9019,0;6,3.9641,0;6,2.9641,0;3.6699,18.0981,0;4.6699,18.0981,0;8.866,7.0981,0;9.866,7.0981,0;4,2.9641,0;4,3.9641,0;4.6699,16.0981,0;3.6699,16.0981,0;8.134,-5.9019,0;7.134,-5.9019,0;7.134,-1.9019,0;8.134,-1.9019,0;5,3.9641,0;5,2.9641,0;3.6699,17.0981,0;4.6699,17.0981,0;8.134,-4.9019,0;7.134,-4.9019,0;7.134,-2.9019,0;8.134,-2.9019,0;8.134,-3.9019,0;7.134,-3.9019,0;9,3.5981,0;8,3.5981,0;8,1.5981,0;9,1.5981,0;9,2.5981,0;

Duplicates ChEBI185184

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185184.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185184.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185184.sdf

Formula	C₅₉H₉₂O₆
MW	897.37
InChIKey	LJYPDPMTLWVNQX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	157
Number_Heavy_Atoms	65
Number_Rings	0
Number_Bonds	156
Rotat_Bonds	47
Unbranched_Chain	19
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	16.01
logP	17.0853
PSA	78.9
MR	284.368
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-269.47333
PM7_Total_Energy_ev	-10259.81206
PM7_Electronic_Energy_ev	-152057.42962
PM7_Dipole_Debye	2.3668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.438
PM7_LUMO_Energy_ev	0.874
PM7_COSMO_Area_square_ang	890.66
PM7_COSMO_Volue_cubic_ang	1383.58
PM7_Electron_Affinity_ev	-0.874
PM7_Ionization_Energy_ev	9.438
PM7_Energy_Gap_ev	10.312
PM7_Global_Hardness_ev	5.156
PM7_Global_Softness_ev	0.1939487975174554
PM7_Chemical_Potential_ev	-4.282
PM7_Electronigativity_ev	4.282
PM7_Back_Donation_Energy_ev	-1.289
PM7_Electrophilicity_ev	1.778076415826222
OPENEYE_Name	[(2~{R})-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COC(=O)CCCCCCCC=CCC=CCC=CCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)OC[C@H](OC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)COC(=O)CCCCCCC/C=CC/C=CC/C=CCC
InChI	1/C59H92O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h8-9,11-12,16-21,25-28,30-32,34,38,40-41,43,56H,4-7,10,13-15,22-24,29,33,35-37,39,42,44-55H2,1-3H3
InChI_3D	1S/C59H92O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h8-9,11-12,16-21,25-28,30-32,34,38,40-41,43,56H,4-7,10,13-15,22-24,29,33,35-37,39,42,44-55H2,1-3H3/b11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,30-26-,31-27-,34-32-,41-38-,43-40-/t56-/m1/s1
AuxInfo	1/0/N:28,27,26,46,38,37,53,18,17,49,12,11,41,32,31,21,9,5,15,10,1,35,36,29,8,16,3,4,30,22,7,2,42,6,34,50,33,14,54,13,20,56,19,40,55,39,48,51,47,52,44,43,45,58,57,59,24,23,25,61,60,62,64,63,65/rA:157cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;w9;;;;;;;w11;w12;w13;w14;w15;w16;;;;;;;s1s3;s2s4;s5s11;s9s12;s6s13;s7s14;s8s15;s10s16;s17s26;s18s27;s19;s20;s21;s22;s23;s24;s25;s28;s39s43;s40;s41;s42;s44;s45s48;s46s49;s50;s51;s54s55;;;s57s58;d23;d24;d25;s23s57;s24s58;s25s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;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:;7.634,12.0981,0;-1,1.7321,0;5.9019,11.0981,0;-.5,-.866,0;8.5,11.5981,0;-.5,2.5981,0;5.0359,11.5981,0;9.366,-10.9019,0;8.5,-10.4019,0;.5,-2.5981,0;9.366,-12.9019,0;8.5,9.5981,0;1.5,2.5981,0;5.0359,13.5981,0;8.5,-8.4019,0;0,-3.4641,0;10.2321,-13.4019,0;9.366,9.0981,0;2,3.4641,0;4.1699,14.0981,0;7.634,-7.9019,0;9.366,5.0981,0;7.634,.0981,0;7,3.4641,0;-2,-3.4641,0;10.2321,-15.4019,0;4.1699,19.0981,0;-.5,.866,0;6.7679,11.5981,0;0,-1.7321,0;9.366,-11.9019,0;8.5,10.5981,0;.5,2.5981,0;5.0359,12.5981,0;8.5,-9.4019,0;-1,-3.4641,0;10.2321,-14.4019,0;9.366,8.0981,0;3,3.4641,0;4.1699,15.0981,0;7.634,-6.9019,0;9.366,6.0981,0;7.634,-.9019,0;6,3.4641,0;4.1699,18.0981,0;9.366,7.0981,0;4,3.4641,0;4.1699,16.0981,0;7.634,-5.9019,0;7.634,-1.9019,0;5,3.4641,0;4.1699,17.0981,0;7.634,-4.9019,0;7.634,-2.9019,0;7.634,-3.9019,0;8.5,3.5981,0;8.5,1.5981,0;8.5,2.5981,0;10.232,4.5981,0;6.7679,.5981,0;7.5,4.3301,0;8.5,4.5981,0;8.5,.5981,0;7.5,2.5981,0;.5,0,0;7.634,12.5981,0;-1.5,1.7321,0;5.9019,10.5981,0;-1,-.866,0;8.933,11.8481,0;-.75,3.0311,0;4.6029,11.3481,0;9.799,-10.6519,0;8.067,-10.6519,0;1,-2.5981,0;8.933,-13.1519,0;8.067,9.3481,0;1.75,2.1651,0;5.4689,13.8481,0;8.933,-8.1519,0;.25,-3.8971,0;10.6651,-13.1519,0;9.799,9.3481,0;1.75,3.8971,0;3.7369,13.8481,0;7.201,-8.1519,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;9.7321,-15.4019,0;10.7321,-15.4019,0;10.2321,-15.9019,0;4.6699,19.0981,0;3.6699,19.0981,0;4.1699,19.5981,0;-.933,.616,0;-.067,1.116,0;7.0179,11.1651,0;6.5179,12.0311,0;.433,-1.4821,0;-.433,-1.9821,0;8.866,-11.9019,0;9.866,-11.9019,0;8,10.5981,0;9,10.5981,0;.5,2.0981,0;.5,3.0981,0;5.5359,12.5981,0;4.5359,12.5981,0;9,-9.4019,0;8,-9.4019,0;-1,-2.9641,0;-1,-3.9641,0;9.7321,-14.4019,0;10.7321,-14.4019,0;8.866,8.0981,0;9.866,8.0981,0;3,2.9641,0;3,3.9641,0;4.6699,15.0981,0;3.6699,15.0981,0;8.134,-6.9019,0;7.134,-6.9019,0;9.866,6.0981,0;8.866,6.0981,0;7.134,-.9019,0;8.134,-.9019,0;6,3.9641,0;6,2.9641,0;3.6699,18.0981,0;4.6699,18.0981,0;8.866,7.0981,0;9.866,7.0981,0;4,2.9641,0;4,3.9641,0;4.6699,16.0981,0;3.6699,16.0981,0;8.134,-5.9019,0;7.134,-5.9019,0;7.134,-1.9019,0;8.134,-1.9019,0;5,3.9641,0;5,2.9641,0;3.6699,17.0981,0;4.6699,17.0981,0;8.134,-4.9019,0;7.134,-4.9019,0;7.134,-2.9019,0;8.134,-2.9019,0;8.134,-3.9019,0;7.134,-3.9019,0;9,3.5981,0;8,3.5981,0;8,1.5981,0;9,1.5981,0;9,2.5981,0;
Duplicates	ChEBI185184
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185184.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185184.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185184.sdf