CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184614 (99314)

Formula C₆₁H₉₆O₆

MW 925.43

InChIKey GWEURXHGUZNRIT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 163

Number_Heavy_Atoms 67

Number_Rings 0

Number_Bonds 162

Rotat_Bonds 49

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

logP 17.8655

PSA 78.9

MR 293.982

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.20137

PM7_Total_Energy_ev -10559.62852

PM7_Electronic_Energy_ev -171012.24494

PM7_Dipole_Debye 2.49142

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.431

PM7_LUMO_Energy_ev 0.767

PM7_COSMO_Area_square_ang 824.84

PM7_COSMO_Volue_cubic_ang 1447.5

PM7_Electron_Affinity_ev -0.767

PM7_Ionization_Energy_ev 9.431

PM7_Energy_Gap_ev 10.198

PM7_Global_Hardness_ev 5.099

PM7_Global_Softness_ev 0.19611688566385566

PM7_Chemical_Potential_ev -4.332

PM7_Electronigativity_ev 4.332

PM7_Back_Donation_Energy_ev -1.27475

PM7_Electrophilicity_ev 1.840186703275152

OPENEYE_Name [(2~{R})-3-[(8~{Z},11~{Z},14~{Z},17~{Z})-icosa-8,11,14,17-tetraenoyl]oxy-2-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate

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

Canonical_SMILES CCCCC/C=CC/C=CC/C=CCCCCC(=O)O[C@@H](COC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)COC(=O)CCCCCC/C=CC/C=CC/C=CC/C=CCC

InChI 1/C61H96O6/c1-4-7-10-13-16-19-22-25-28-30-33-35-38-41-44-47-50-53-59(62)65-56-58(67-61(64)55-52-49-46-43-40-37-32-27-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h7,10,16-21,25-29,32-36,40,42-43,45,58H,4-6,8-9,11-15,22-24,30-31,37-39,41,44,46-57H2,1-3H3

InChI_3D 1S/C61H96O6/c1-4-7-10-13-16-19-22-25-28-30-33-35-38-41-44-47-50-53-59(62)65-56-58(67-61(64)55-52-49-46-43-40-37-32-27-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h7,10,16-21,25-29,32-36,40,42-43,45,58H,4-6,8-9,11-15,22-24,30-31,37-39,41,44,46-57H2,1-3H3/b10-7-,19-16-,20-17-,21-18-,28-25-,29-26-,32-27-,35-33-,36-34-,43-40-,45-42-/t58-/m1/s1

AuxInfo 1/0/N:26,27,28,37,46,47,17,55,56,11,50,51,31,40,41,5,20,22,1,14,16,29,34,36,3,8,10,7,4,33,30,9,15,2,21,6,35,42,32,13,52,12,19,57,18,39,58,38,49,53,48,54,44,43,45,60,59,61,24,23,25,63,62,64,66,65,67/rA:163cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;w9;;;;;;;w11;w12;w13;w14;w15;w16;;;;;;;s1s3;s2s4;s5s11;s6s12;s7s15;s8s14;s9s13;s10s16;s17s26;s18;s19;s20;s22;s21;s23;s24;s25;s27;s28;s38s43;s39;s40;s41;s42;s44;s45s49;s46s50;s47s51;s52;s53s57;;;s59s60;d23;d24;d25;s23s59;s24s60;s25s61;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;s59;s60;s60;s61;/rC:;21,3.4641,0;-1,1.7321,0;23,3.4641,0;-.5,-.866,0;20.5,2.5981,0;-.5,2.5981,0;23.5,4.3301,0;11.5,11.5981,0;10.634,12.0981,0;.5,-2.5981,0;18.5,2.5981,0;11.5,9.5981,0;25.5,4.3301,0;1.5,2.5981,0;10.634,14.0981,0;0,-3.4641,0;18,1.7321,0;12.366,9.0981,0;26,5.1962,0;2,3.4641,0;9.768,14.5981,0;14,1.7321,0;9,3.4641,0;12.366,4.0981,0;-2,-3.4641,0;31,5.1962,0;9.768,19.5981,0;-.5,.866,0;22,3.4641,0;0,-1.7321,0;19.5,2.5981,0;.5,2.5981,0;24.5,4.3301,0;11.5,10.5981,0;10.634,13.0981,0;-1,-3.4641,0;17,1.7321,0;12.366,8.0981,0;27,5.1962,0;9.768,15.5981,0;3,3.4641,0;15,1.7321,0;8,3.4641,0;12.366,5.0981,0;30,5.1962,0;9.768,18.5981,0;16,1.7321,0;12.366,7.0981,0;28,5.1962,0;9.768,16.5981,0;4,3.4641,0;7,3.4641,0;12.366,6.0981,0;29,5.1962,0;9.768,17.5981,0;5,3.4641,0;6,3.4641,0;12.5,2.5981,0;10.5,2.5981,0;11.5,2.5981,0;13.5,.866,0;9.5,4.3301,0;13.2321,3.5981,0;13.5,2.5981,0;9.5,2.5981,0;11.5,3.5981,0;.5,0,0;20.75,3.8971,0;-1.5,1.7321,0;23.25,3.0311,0;-1,-.866,0;20.75,2.1651,0;-.75,3.0311,0;23.25,4.7631,0;11.933,11.8481,0;10.201,11.8481,0;1,-2.5981,0;18.25,3.0311,0;11.067,9.3481,0;25.75,3.8971,0;1.75,2.1651,0;11.067,14.3481,0;.25,-3.8971,0;18.25,1.299,0;12.799,9.3481,0;25.75,5.6292,0;1.75,3.8971,0;9.3349,14.3481,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;31,4.6962,0;31,5.6962,0;31.5,5.1962,0;10.268,19.5981,0;9.268,19.5981,0;9.768,20.0981,0;-.933,.616,0;-.067,1.116,0;22,2.9641,0;22,3.9641,0;.433,-1.4821,0;-.433,-1.9821,0;19.5,3.0981,0;19.5,2.0981,0;.5,2.0981,0;.5,3.0981,0;24.5,3.8301,0;24.5,4.8301,0;11,10.5981,0;12,10.5981,0;11.134,13.0981,0;10.134,13.0981,0;-1,-2.9641,0;-1,-3.9641,0;17,2.2321,0;17,1.2321,0;11.866,8.0981,0;12.866,8.0981,0;27,4.6962,0;27,5.6962,0;10.268,15.5981,0;9.268,15.5981,0;3,2.9641,0;3,3.9641,0;15,1.2321,0;15,2.2321,0;8,3.9641,0;8,2.9641,0;12.866,5.0981,0;11.866,5.0981,0;30,5.6962,0;30,4.6962,0;9.268,18.5981,0;10.268,18.5981,0;16,2.2321,0;16,1.2321,0;11.866,7.0981,0;12.866,7.0981,0;28,4.6962,0;28,5.6962,0;10.268,16.5981,0;9.268,16.5981,0;4,2.9641,0;4,3.9641,0;7,3.9641,0;7,2.9641,0;12.866,6.0981,0;11.866,6.0981,0;29,5.6962,0;29,4.6962,0;9.268,17.5981,0;10.268,17.5981,0;5,2.9641,0;5,3.9641,0;6,3.9641,0;6,2.9641,0;12.5,2.0981,0;12.5,3.0981,0;10.5,3.0981,0;10.5,2.0981,0;11.5,2.0981,0;

Duplicates ChEBI184614

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184614.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184614.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184614.sdf

Formula	C₆₁H₉₆O₆
MW	925.43
InChIKey	GWEURXHGUZNRIT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	163
Number_Heavy_Atoms	67
Number_Rings	0
Number_Bonds	162
Rotat_Bonds	49
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
logP	17.8655
PSA	78.9
MR	293.982
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.20137
PM7_Total_Energy_ev	-10559.62852
PM7_Electronic_Energy_ev	-171012.24494
PM7_Dipole_Debye	2.49142
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.431
PM7_LUMO_Energy_ev	0.767
PM7_COSMO_Area_square_ang	824.84
PM7_COSMO_Volue_cubic_ang	1447.5
PM7_Electron_Affinity_ev	-0.767
PM7_Ionization_Energy_ev	9.431
PM7_Energy_Gap_ev	10.198
PM7_Global_Hardness_ev	5.099
PM7_Global_Softness_ev	0.19611688566385566
PM7_Chemical_Potential_ev	-4.332
PM7_Electronigativity_ev	4.332
PM7_Back_Donation_Energy_ev	-1.27475
PM7_Electrophilicity_ev	1.840186703275152
OPENEYE_Name	[(2~{R})-3-[(8~{Z},11~{Z},14~{Z},17~{Z})-icosa-8,11,14,17-tetraenoyl]oxy-2-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)OC(=O)CCCCC=CCC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCC(=O)O[C@@H](COC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)COC(=O)CCCCCC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C61H96O6/c1-4-7-10-13-16-19-22-25-28-30-33-35-38-41-44-47-50-53-59(62)65-56-58(67-61(64)55-52-49-46-43-40-37-32-27-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h7,10,16-21,25-29,32-36,40,42-43,45,58H,4-6,8-9,11-15,22-24,30-31,37-39,41,44,46-57H2,1-3H3
InChI_3D	1S/C61H96O6/c1-4-7-10-13-16-19-22-25-28-30-33-35-38-41-44-47-50-53-59(62)65-56-58(67-61(64)55-52-49-46-43-40-37-32-27-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h7,10,16-21,25-29,32-36,40,42-43,45,58H,4-6,8-9,11-15,22-24,30-31,37-39,41,44,46-57H2,1-3H3/b10-7-,19-16-,20-17-,21-18-,28-25-,29-26-,32-27-,35-33-,36-34-,43-40-,45-42-/t58-/m1/s1
AuxInfo	1/0/N:26,27,28,37,46,47,17,55,56,11,50,51,31,40,41,5,20,22,1,14,16,29,34,36,3,8,10,7,4,33,30,9,15,2,21,6,35,42,32,13,52,12,19,57,18,39,58,38,49,53,48,54,44,43,45,60,59,61,24,23,25,63,62,64,66,65,67/rA:163cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;w9;;;;;;;w11;w12;w13;w14;w15;w16;;;;;;;s1s3;s2s4;s5s11;s6s12;s7s15;s8s14;s9s13;s10s16;s17s26;s18;s19;s20;s22;s21;s23;s24;s25;s27;s28;s38s43;s39;s40;s41;s42;s44;s45s49;s46s50;s47s51;s52;s53s57;;;s59s60;d23;d24;d25;s23s59;s24s60;s25s61;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;s59;s60;s60;s61;/rC:;21,3.4641,0;-1,1.7321,0;23,3.4641,0;-.5,-.866,0;20.5,2.5981,0;-.5,2.5981,0;23.5,4.3301,0;11.5,11.5981,0;10.634,12.0981,0;.5,-2.5981,0;18.5,2.5981,0;11.5,9.5981,0;25.5,4.3301,0;1.5,2.5981,0;10.634,14.0981,0;0,-3.4641,0;18,1.7321,0;12.366,9.0981,0;26,5.1962,0;2,3.4641,0;9.768,14.5981,0;14,1.7321,0;9,3.4641,0;12.366,4.0981,0;-2,-3.4641,0;31,5.1962,0;9.768,19.5981,0;-.5,.866,0;22,3.4641,0;0,-1.7321,0;19.5,2.5981,0;.5,2.5981,0;24.5,4.3301,0;11.5,10.5981,0;10.634,13.0981,0;-1,-3.4641,0;17,1.7321,0;12.366,8.0981,0;27,5.1962,0;9.768,15.5981,0;3,3.4641,0;15,1.7321,0;8,3.4641,0;12.366,5.0981,0;30,5.1962,0;9.768,18.5981,0;16,1.7321,0;12.366,7.0981,0;28,5.1962,0;9.768,16.5981,0;4,3.4641,0;7,3.4641,0;12.366,6.0981,0;29,5.1962,0;9.768,17.5981,0;5,3.4641,0;6,3.4641,0;12.5,2.5981,0;10.5,2.5981,0;11.5,2.5981,0;13.5,.866,0;9.5,4.3301,0;13.2321,3.5981,0;13.5,2.5981,0;9.5,2.5981,0;11.5,3.5981,0;.5,0,0;20.75,3.8971,0;-1.5,1.7321,0;23.25,3.0311,0;-1,-.866,0;20.75,2.1651,0;-.75,3.0311,0;23.25,4.7631,0;11.933,11.8481,0;10.201,11.8481,0;1,-2.5981,0;18.25,3.0311,0;11.067,9.3481,0;25.75,3.8971,0;1.75,2.1651,0;11.067,14.3481,0;.25,-3.8971,0;18.25,1.299,0;12.799,9.3481,0;25.75,5.6292,0;1.75,3.8971,0;9.3349,14.3481,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;31,4.6962,0;31,5.6962,0;31.5,5.1962,0;10.268,19.5981,0;9.268,19.5981,0;9.768,20.0981,0;-.933,.616,0;-.067,1.116,0;22,2.9641,0;22,3.9641,0;.433,-1.4821,0;-.433,-1.9821,0;19.5,3.0981,0;19.5,2.0981,0;.5,2.0981,0;.5,3.0981,0;24.5,3.8301,0;24.5,4.8301,0;11,10.5981,0;12,10.5981,0;11.134,13.0981,0;10.134,13.0981,0;-1,-2.9641,0;-1,-3.9641,0;17,2.2321,0;17,1.2321,0;11.866,8.0981,0;12.866,8.0981,0;27,4.6962,0;27,5.6962,0;10.268,15.5981,0;9.268,15.5981,0;3,2.9641,0;3,3.9641,0;15,1.2321,0;15,2.2321,0;8,3.9641,0;8,2.9641,0;12.866,5.0981,0;11.866,5.0981,0;30,5.6962,0;30,4.6962,0;9.268,18.5981,0;10.268,18.5981,0;16,2.2321,0;16,1.2321,0;11.866,7.0981,0;12.866,7.0981,0;28,4.6962,0;28,5.6962,0;10.268,16.5981,0;9.268,16.5981,0;4,2.9641,0;4,3.9641,0;7,3.9641,0;7,2.9641,0;12.866,6.0981,0;11.866,6.0981,0;29,5.6962,0;29,4.6962,0;9.268,17.5981,0;10.268,17.5981,0;5,2.9641,0;5,3.9641,0;6,3.9641,0;6,2.9641,0;12.5,2.0981,0;12.5,3.0981,0;10.5,3.0981,0;10.5,2.0981,0;11.5,2.0981,0;
Duplicates	ChEBI184614
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184614.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184614.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184614.sdf