CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185461 (100091)

Formula C₅₉H₉₈O₆

MW 903.42

InChIKey QSCWIDULYCAAKD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 163

Number_Heavy_Atoms 65

Number_Rings 0

Number_Bonds 162

Rotat_Bonds 50

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 17.97

logP 17.7573

PSA 78.9

MR 285.79

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -353.14158

PM7_Total_Energy_ev -10342.93547

PM7_Electronic_Energy_ev -168195.93187

PM7_Dipole_Debye 3.36211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.243

PM7_LUMO_Energy_ev 0.82

PM7_COSMO_Area_square_ang 797.23

PM7_COSMO_Volue_cubic_ang 1389.64

PM7_Electron_Affinity_ev -0.82

PM7_Ionization_Energy_ev 9.243

PM7_Energy_Gap_ev 10.063

PM7_Global_Hardness_ev 5.0315

PM7_Global_Softness_ev 0.19874788830368678

PM7_Chemical_Potential_ev -4.2115

PM7_Electronigativity_ev 4.2115

PM7_Back_Donation_Energy_ev -1.257875

PM7_Electrophilicity_ev 1.7625690400476994

OPENEYE_Name [(1~{S})-1-[[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethyl] (5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoate

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

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

InChI 1/C59H98O6/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)55-64-58(61)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h8,11,17,20,25-28,30-32,35-36,39,41,44,56H,4-7,9-10,12-16,18-19,21-24,29,33-34,37-38,40,42-43,45-55H2,1-3H3

InChI_3D 1S/C59H98O6/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)55-64-58(61)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h8,11,17,20,25-28,30-32,35-36,39,41,44,56H,4-7,9-10,12-16,18-19,21-24,29,33-34,37-38,40,42-43,45-55H2,1-3H3/b11-8-,20-17-,28-25-,30-26-,31-27-,35-32-,39-36-,44-41-/t56-/m1/s1

AuxInfo 1/0/N:21,20,22,37,28,38,46,11,47,52,7,53,54,24,56,48,3,50,41,1,43,31,23,33,14,2,16,10,27,4,15,6,25,32,5,9,42,26,13,49,8,30,55,12,40,51,29,44,45,39,34,35,36,57,58,59,17,18,19,60,61,62,63,64,65/rA:163cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;w15;;;;;;;s1s2;s3s7;s4s9;s5s8;s6s10;s11s20;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s29s36;s30;s31;s32;s33;s34s40;s35;s37;s38;s41;s42;s43;s45;s46;s47;s48s52;s49s51;s50s53;;;s57s58;d17;d18;d19;s17s57;s18s58;s19s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9.5,-5.4019,0;10.366,-5.9019,0;.5,-2.5981,0;9.5,-3.4019,0;1.5,2.5981,0;10.366,-7.9019,0;0,-3.4641,0;8.634,-2.9019,0;2,3.4641,0;11.232,-8.4019,0;20,1.7321,0;20.5,2.5981,0;7,3.4641,0;12,1.7321,0;8.634,1.0981,0;-2,-3.4641,0;11.232,-16.4019,0;28.5,2.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;9.5,-4.4019,0;10.366,-6.9019,0;-1,-3.4641,0;8.634,-1.9019,0;3,3.4641,0;11.232,-9.4019,0;19,1.7321,0;21.5,2.5981,0;6,3.4641,0;13,1.7321,0;8.634,.0981,0;11.232,-15.4019,0;27.5,2.5981,0;8.634,-.9019,0;4,3.4641,0;11.232,-10.4019,0;18,1.7321,0;22.5,2.5981,0;5,3.4641,0;14,1.7321,0;11.232,-14.4019,0;26.5,2.5981,0;11.232,-11.4019,0;17,1.7321,0;23.5,2.5981,0;15,1.7321,0;11.232,-13.4019,0;25.5,2.5981,0;11.232,-12.4019,0;16,1.7321,0;24.5,2.5981,0;8.5,2.5981,0;10.5,2.5981,0;9.5,2.5981,0;7.5,4.3301,0;11.5,.866,0;7.7679,1.5981,0;7.5,2.5981,0;11.5,2.5981,0;9.5,1.5981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;9.067,-5.6519,0;10.799,-5.6519,0;1,-2.5981,0;9.933,-3.1519,0;1.75,2.1651,0;9.933,-8.1519,0;.25,-3.8971,0;8.201,-3.1519,0;1.75,3.8971,0;11.6651,-8.1519,0;20.25,1.299,0;20.25,3.0311,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;10.732,-16.4019,0;11.732,-16.4019,0;11.232,-16.9019,0;28.5,2.0981,0;28.5,3.0981,0;29,2.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;10,-4.4019,0;9,-4.4019,0;9.866,-6.9019,0;10.866,-6.9019,0;-1,-2.9641,0;-1,-3.9641,0;9.134,-1.9019,0;8.134,-1.9019,0;3,2.9641,0;3,3.9641,0;10.732,-9.4019,0;11.732,-9.4019,0;19,2.2321,0;19,1.2321,0;21.5,2.0981,0;21.5,3.0981,0;6,3.9641,0;6,2.9641,0;13,1.2321,0;13,2.2321,0;8.134,.0981,0;9.134,.0981,0;11.732,-15.4019,0;10.732,-15.4019,0;27.5,3.0981,0;27.5,2.0981,0;9.134,-.9019,0;8.134,-.9019,0;4,2.9641,0;4,3.9641,0;10.732,-10.4019,0;11.732,-10.4019,0;18,2.2321,0;18,1.2321,0;22.5,2.0981,0;22.5,3.0981,0;5,3.9641,0;5,2.9641,0;14,1.2321,0;14,2.2321,0;11.732,-14.4019,0;10.732,-14.4019,0;26.5,3.0981,0;26.5,2.0981,0;10.732,-11.4019,0;11.732,-11.4019,0;17,2.2321,0;17,1.2321,0;23.5,2.0981,0;23.5,3.0981,0;15,1.2321,0;15,2.2321,0;11.732,-13.4019,0;10.732,-13.4019,0;25.5,3.0981,0;25.5,2.0981,0;10.732,-12.4019,0;11.732,-12.4019,0;16,2.2321,0;16,1.2321,0;24.5,2.0981,0;24.5,3.0981,0;8.5,3.0981,0;8.5,2.0981,0;10.5,2.0981,0;10.5,3.0981,0;9.5,3.0981,0;

Duplicates ChEBI185461

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185461.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185461.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185461.sdf

Formula	C₅₉H₉₈O₆
MW	903.42
InChIKey	QSCWIDULYCAAKD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	163
Number_Heavy_Atoms	65
Number_Rings	0
Number_Bonds	162
Rotat_Bonds	50
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	17.97
logP	17.7573
PSA	78.9
MR	285.79
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-353.14158
PM7_Total_Energy_ev	-10342.93547
PM7_Electronic_Energy_ev	-168195.93187
PM7_Dipole_Debye	3.36211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.243
PM7_LUMO_Energy_ev	0.82
PM7_COSMO_Area_square_ang	797.23
PM7_COSMO_Volue_cubic_ang	1389.64
PM7_Electron_Affinity_ev	-0.82
PM7_Ionization_Energy_ev	9.243
PM7_Energy_Gap_ev	10.063
PM7_Global_Hardness_ev	5.0315
PM7_Global_Softness_ev	0.19874788830368678
PM7_Chemical_Potential_ev	-4.2115
PM7_Electronigativity_ev	4.2115
PM7_Back_Donation_Energy_ev	-1.257875
PM7_Electrophilicity_ev	1.7625690400476994
OPENEYE_Name	[(1~{S})-1-[[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethyl] (5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@H](OC(=O)CCC/C=CC/C=CC/C=CCCCCCCCC)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C59H98O6/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)55-64-58(61)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h8,11,17,20,25-28,30-32,35-36,39,41,44,56H,4-7,9-10,12-16,18-19,21-24,29,33-34,37-38,40,42-43,45-55H2,1-3H3
InChI_3D	1S/C59H98O6/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)55-64-58(61)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h8,11,17,20,25-28,30-32,35-36,39,41,44,56H,4-7,9-10,12-16,18-19,21-24,29,33-34,37-38,40,42-43,45-55H2,1-3H3/b11-8-,20-17-,28-25-,30-26-,31-27-,35-32-,39-36-,44-41-/t56-/m1/s1
AuxInfo	1/0/N:21,20,22,37,28,38,46,11,47,52,7,53,54,24,56,48,3,50,41,1,43,31,23,33,14,2,16,10,27,4,15,6,25,32,5,9,42,26,13,49,8,30,55,12,40,51,29,44,45,39,34,35,36,57,58,59,17,18,19,60,61,62,63,64,65/rA:163cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;w15;;;;;;;s1s2;s3s7;s4s9;s5s8;s6s10;s11s20;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s29s36;s30;s31;s32;s33;s34s40;s35;s37;s38;s41;s42;s43;s45;s46;s47;s48s52;s49s51;s50s53;;;s57s58;d17;d18;d19;s17s57;s18s58;s19s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9.5,-5.4019,0;10.366,-5.9019,0;.5,-2.5981,0;9.5,-3.4019,0;1.5,2.5981,0;10.366,-7.9019,0;0,-3.4641,0;8.634,-2.9019,0;2,3.4641,0;11.232,-8.4019,0;20,1.7321,0;20.5,2.5981,0;7,3.4641,0;12,1.7321,0;8.634,1.0981,0;-2,-3.4641,0;11.232,-16.4019,0;28.5,2.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;9.5,-4.4019,0;10.366,-6.9019,0;-1,-3.4641,0;8.634,-1.9019,0;3,3.4641,0;11.232,-9.4019,0;19,1.7321,0;21.5,2.5981,0;6,3.4641,0;13,1.7321,0;8.634,.0981,0;11.232,-15.4019,0;27.5,2.5981,0;8.634,-.9019,0;4,3.4641,0;11.232,-10.4019,0;18,1.7321,0;22.5,2.5981,0;5,3.4641,0;14,1.7321,0;11.232,-14.4019,0;26.5,2.5981,0;11.232,-11.4019,0;17,1.7321,0;23.5,2.5981,0;15,1.7321,0;11.232,-13.4019,0;25.5,2.5981,0;11.232,-12.4019,0;16,1.7321,0;24.5,2.5981,0;8.5,2.5981,0;10.5,2.5981,0;9.5,2.5981,0;7.5,4.3301,0;11.5,.866,0;7.7679,1.5981,0;7.5,2.5981,0;11.5,2.5981,0;9.5,1.5981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;9.067,-5.6519,0;10.799,-5.6519,0;1,-2.5981,0;9.933,-3.1519,0;1.75,2.1651,0;9.933,-8.1519,0;.25,-3.8971,0;8.201,-3.1519,0;1.75,3.8971,0;11.6651,-8.1519,0;20.25,1.299,0;20.25,3.0311,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;10.732,-16.4019,0;11.732,-16.4019,0;11.232,-16.9019,0;28.5,2.0981,0;28.5,3.0981,0;29,2.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;10,-4.4019,0;9,-4.4019,0;9.866,-6.9019,0;10.866,-6.9019,0;-1,-2.9641,0;-1,-3.9641,0;9.134,-1.9019,0;8.134,-1.9019,0;3,2.9641,0;3,3.9641,0;10.732,-9.4019,0;11.732,-9.4019,0;19,2.2321,0;19,1.2321,0;21.5,2.0981,0;21.5,3.0981,0;6,3.9641,0;6,2.9641,0;13,1.2321,0;13,2.2321,0;8.134,.0981,0;9.134,.0981,0;11.732,-15.4019,0;10.732,-15.4019,0;27.5,3.0981,0;27.5,2.0981,0;9.134,-.9019,0;8.134,-.9019,0;4,2.9641,0;4,3.9641,0;10.732,-10.4019,0;11.732,-10.4019,0;18,2.2321,0;18,1.2321,0;22.5,2.0981,0;22.5,3.0981,0;5,3.9641,0;5,2.9641,0;14,1.2321,0;14,2.2321,0;11.732,-14.4019,0;10.732,-14.4019,0;26.5,3.0981,0;26.5,2.0981,0;10.732,-11.4019,0;11.732,-11.4019,0;17,2.2321,0;17,1.2321,0;23.5,2.0981,0;23.5,3.0981,0;15,1.2321,0;15,2.2321,0;11.732,-13.4019,0;10.732,-13.4019,0;25.5,3.0981,0;25.5,2.0981,0;10.732,-12.4019,0;11.732,-12.4019,0;16,2.2321,0;16,1.2321,0;24.5,2.0981,0;24.5,3.0981,0;8.5,3.0981,0;8.5,2.0981,0;10.5,2.0981,0;10.5,3.0981,0;9.5,3.0981,0;
Duplicates	ChEBI185461
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185461.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185461.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185461.sdf