CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185449 (100079)

Formula C₆₃H₉₆O₆

MW 949.45

InChIKey OENALKRNAZZDKJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 165

Number_Heavy_Atoms 69

Number_Rings 0

Number_Bonds 164

Rotat_Bonds 49

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 16.68

logP 18.1977

PSA 78.9

MR 302.648

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.24883

PM7_Total_Energy_ev -10804.06701

PM7_Electronic_Energy_ev -164398.6492

PM7_Dipole_Debye 3.10714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.41

PM7_LUMO_Energy_ev 0.785

PM7_COSMO_Area_square_ang 937.42

PM7_COSMO_Volue_cubic_ang 1430.95

PM7_Electron_Affinity_ev -0.785

PM7_Ionization_Energy_ev 9.41

PM7_Energy_Gap_ev 10.195

PM7_Global_Hardness_ev 5.0975

PM7_Global_Softness_ev 0.196174595389897

PM7_Chemical_Potential_ev -4.3125

PM7_Electronigativity_ev 4.3125

PM7_Back_Donation_Energy_ev -1.274375

PM7_Electrophilicity_ev 1.8241938450220696

OPENEYE_Name [(2~{S})-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] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate

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

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

InChI 1/C63H96O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-34-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-21,25-29,31,33-35,37-38,41-42,45,47,50,60H,4-6,9,12-15,22-24,30,32,36,39-40,43-44,46,48-49,51-59H2,1-3H3

InChI_3D 1S/C63H96O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-34-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-21,25-29,31,33-35,37-38,41-42,45,47,50,60H,4-6,9,12-15,22-24,30,32,36,39-40,43-44,46,48-49,51-59H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,21-18-,28-25-,29-26-,33-31-,34-27-,37-35-,41-38-,45-42-,50-47-/t60-/m0/s1

AuxInfo 1/0/N:30,31,32,43,44,52,21,22,58,15,16,54,37,38,47,9,10,26,5,6,20,34,36,42,3,8,14,1,12,33,2,40,4,13,19,35,25,7,41,48,11,18,55,39,24,59,17,46,60,23,53,56,45,57,50,49,51,62,61,63,28,27,29,65,64,66,68,67,69/rA:165cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;w13;;;;;;;w15;w16;w17;w18;w19;w20;;;;;;;s1s2;s3s5;s4s7;s6s8;s9s15;s10s16;s11s17;s12s19;s13s18;s14s20;s21s30;s22s31;s23;s24;s26;s25;s27s45;s28;s29;s32;s46;s47;s48;s50;s51s53;s52s54;s55;s56s59;;;s61s62;d27;d28;d29;s27s61;s28s62;s29s63;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s30;s30;s30;s31;s31;s31;s32;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;s61;s62;s62;s63;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;24.5,4.3301,0;1.5,2.5981,0;22.5,4.3301,0;-3,-1.7321,0;25,5.1962,0;2,3.4641,0;22,3.4641,0;10,-5.5359,0;10.866,-6.0359,0;-5,-1.7321,0;27,5.1962,0;4,3.4641,0;10,-3.5359,0;20,3.4641,0;10.866,-8.0359,0;-5.5,-2.5981,0;27.5,6.0622,0;4.5,4.3301,0;9.134,-3.0359,0;19.5,2.5981,0;11.7321,-8.5359,0;7.5,4.3301,0;12.5,2.5981,0;9.134,1.9641,0;-4.5,-4.3301,0;29.5,6.0622,0;11.7321,-13.5359,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;23.5,4.3301,0;-4,-1.7321,0;26,5.1962,0;3,3.4641,0;21,3.4641,0;10,-4.5359,0;10.866,-7.0359,0;-5,-3.4641,0;28.5,6.0622,0;5.5,4.3301,0;9.134,-2.0359,0;11.7321,-9.5359,0;18.5,2.5981,0;6.5,4.3301,0;13.5,2.5981,0;9.134,.9641,0;11.7321,-12.5359,0;9.134,-1.0359,0;11.7321,-10.5359,0;17.5,2.5981,0;14.5,2.5981,0;9.134,-.0359,0;11.7321,-11.5359,0;16.5,2.5981,0;15.5,2.5981,0;9,3.4641,0;11,3.4641,0;10,3.4641,0;8,5.1962,0;12,1.7321,0;8.268,2.4641,0;8,3.4641,0;12,3.4641,0;10,2.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;24.75,3.8971,0;1.75,2.1651,0;22.25,4.7631,0;-2.75,-2.1651,0;24.75,5.6292,0;1.75,3.8971,0;22.25,3.0311,0;9.567,-5.7859,0;11.299,-5.7859,0;-5.25,-1.299,0;27.25,4.7631,0;4.25,3.0311,0;10.433,-3.2859,0;19.75,3.8971,0;10.433,-8.2859,0;-6,-2.5981,0;27.25,6.4952,0;4.25,4.7631,0;8.701,-3.2859,0;19.75,2.1651,0;12.1651,-8.2859,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;29.5,5.5622,0;29.5,6.5622,0;30,6.0622,0;11.2321,-13.5359,0;12.2321,-13.5359,0;11.7321,-14.0359,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;23.5,4.8301,0;23.5,3.8301,0;-4,-1.2321,0;-4,-2.2321,0;26,4.6962,0;26,5.6962,0;3,2.9641,0;3,3.9641,0;21,3.9641,0;21,2.9641,0;10.5,-4.5359,0;9.5,-4.5359,0;10.366,-7.0359,0;11.366,-7.0359,0;-4.567,-3.2141,0;-5.433,-3.7141,0;28.5,5.5622,0;28.5,6.5622,0;5.5,3.8301,0;5.5,4.8301,0;9.634,-2.0359,0;8.634,-2.0359,0;11.2321,-9.5359,0;12.2321,-9.5359,0;18.5,3.0981,0;18.5,2.0981,0;6.5,4.8301,0;6.5,3.8301,0;13.5,2.0981,0;13.5,3.0981,0;8.634,.9641,0;9.634,.9641,0;12.2321,-12.5359,0;11.2321,-12.5359,0;9.634,-1.0359,0;8.634,-1.0359,0;11.2321,-10.5359,0;12.2321,-10.5359,0;17.5,3.0981,0;17.5,2.0981,0;14.5,2.0981,0;14.5,3.0981,0;8.634,-.0359,0;9.634,-.0359,0;12.2321,-11.5359,0;11.2321,-11.5359,0;16.5,3.0981,0;16.5,2.0981,0;15.5,2.0981,0;15.5,3.0981,0;9,3.9641,0;9,2.9641,0;11,2.9641,0;11,3.9641,0;10,3.9641,0;

Duplicates ChEBI185449

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185449.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185449.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185449.sdf

Formula	C₆₃H₉₆O₆
MW	949.45
InChIKey	OENALKRNAZZDKJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	165
Number_Heavy_Atoms	69
Number_Rings	0
Number_Bonds	164
Rotat_Bonds	49
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	16.68
logP	18.1977
PSA	78.9
MR	302.648
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.24883
PM7_Total_Energy_ev	-10804.06701
PM7_Electronic_Energy_ev	-164398.6492
PM7_Dipole_Debye	3.10714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.41
PM7_LUMO_Energy_ev	0.785
PM7_COSMO_Area_square_ang	937.42
PM7_COSMO_Volue_cubic_ang	1430.95
PM7_Electron_Affinity_ev	-0.785
PM7_Ionization_Energy_ev	9.41
PM7_Energy_Gap_ev	10.195
PM7_Global_Hardness_ev	5.0975
PM7_Global_Softness_ev	0.196174595389897
PM7_Chemical_Potential_ev	-4.3125
PM7_Electronigativity_ev	4.3125
PM7_Back_Donation_Energy_ev	-1.274375
PM7_Electrophilicity_ev	1.8241938450220696
OPENEYE_Name	[(2~{S})-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] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)OC(=O)CCCCC=CCC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCC(=O)O[C@@H](COC(=O)CCCCCC/C=CC/C=CC/C=CC/C=CCC)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C63H96O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-34-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-21,25-29,31,33-35,37-38,41-42,45,47,50,60H,4-6,9,12-15,22-24,30,32,36,39-40,43-44,46,48-49,51-59H2,1-3H3
InChI_3D	1S/C63H96O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-34-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-21,25-29,31,33-35,37-38,41-42,45,47,50,60H,4-6,9,12-15,22-24,30,32,36,39-40,43-44,46,48-49,51-59H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,21-18-,28-25-,29-26-,33-31-,34-27-,37-35-,41-38-,45-42-,50-47-/t60-/m0/s1
AuxInfo	1/0/N:30,31,32,43,44,52,21,22,58,15,16,54,37,38,47,9,10,26,5,6,20,34,36,42,3,8,14,1,12,33,2,40,4,13,19,35,25,7,41,48,11,18,55,39,24,59,17,46,60,23,53,56,45,57,50,49,51,62,61,63,28,27,29,65,64,66,68,67,69/rA:165cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;w13;;;;;;;w15;w16;w17;w18;w19;w20;;;;;;;s1s2;s3s5;s4s7;s6s8;s9s15;s10s16;s11s17;s12s19;s13s18;s14s20;s21s30;s22s31;s23;s24;s26;s25;s27s45;s28;s29;s32;s46;s47;s48;s50;s51s53;s52s54;s55;s56s59;;;s61s62;d27;d28;d29;s27s61;s28s62;s29s63;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s30;s30;s30;s31;s31;s31;s32;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;s61;s62;s62;s63;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;24.5,4.3301,0;1.5,2.5981,0;22.5,4.3301,0;-3,-1.7321,0;25,5.1962,0;2,3.4641,0;22,3.4641,0;10,-5.5359,0;10.866,-6.0359,0;-5,-1.7321,0;27,5.1962,0;4,3.4641,0;10,-3.5359,0;20,3.4641,0;10.866,-8.0359,0;-5.5,-2.5981,0;27.5,6.0622,0;4.5,4.3301,0;9.134,-3.0359,0;19.5,2.5981,0;11.7321,-8.5359,0;7.5,4.3301,0;12.5,2.5981,0;9.134,1.9641,0;-4.5,-4.3301,0;29.5,6.0622,0;11.7321,-13.5359,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;23.5,4.3301,0;-4,-1.7321,0;26,5.1962,0;3,3.4641,0;21,3.4641,0;10,-4.5359,0;10.866,-7.0359,0;-5,-3.4641,0;28.5,6.0622,0;5.5,4.3301,0;9.134,-2.0359,0;11.7321,-9.5359,0;18.5,2.5981,0;6.5,4.3301,0;13.5,2.5981,0;9.134,.9641,0;11.7321,-12.5359,0;9.134,-1.0359,0;11.7321,-10.5359,0;17.5,2.5981,0;14.5,2.5981,0;9.134,-.0359,0;11.7321,-11.5359,0;16.5,2.5981,0;15.5,2.5981,0;9,3.4641,0;11,3.4641,0;10,3.4641,0;8,5.1962,0;12,1.7321,0;8.268,2.4641,0;8,3.4641,0;12,3.4641,0;10,2.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;24.75,3.8971,0;1.75,2.1651,0;22.25,4.7631,0;-2.75,-2.1651,0;24.75,5.6292,0;1.75,3.8971,0;22.25,3.0311,0;9.567,-5.7859,0;11.299,-5.7859,0;-5.25,-1.299,0;27.25,4.7631,0;4.25,3.0311,0;10.433,-3.2859,0;19.75,3.8971,0;10.433,-8.2859,0;-6,-2.5981,0;27.25,6.4952,0;4.25,4.7631,0;8.701,-3.2859,0;19.75,2.1651,0;12.1651,-8.2859,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;29.5,5.5622,0;29.5,6.5622,0;30,6.0622,0;11.2321,-13.5359,0;12.2321,-13.5359,0;11.7321,-14.0359,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;23.5,4.8301,0;23.5,3.8301,0;-4,-1.2321,0;-4,-2.2321,0;26,4.6962,0;26,5.6962,0;3,2.9641,0;3,3.9641,0;21,3.9641,0;21,2.9641,0;10.5,-4.5359,0;9.5,-4.5359,0;10.366,-7.0359,0;11.366,-7.0359,0;-4.567,-3.2141,0;-5.433,-3.7141,0;28.5,5.5622,0;28.5,6.5622,0;5.5,3.8301,0;5.5,4.8301,0;9.634,-2.0359,0;8.634,-2.0359,0;11.2321,-9.5359,0;12.2321,-9.5359,0;18.5,3.0981,0;18.5,2.0981,0;6.5,4.8301,0;6.5,3.8301,0;13.5,2.0981,0;13.5,3.0981,0;8.634,.9641,0;9.634,.9641,0;12.2321,-12.5359,0;11.2321,-12.5359,0;9.634,-1.0359,0;8.634,-1.0359,0;11.2321,-10.5359,0;12.2321,-10.5359,0;17.5,3.0981,0;17.5,2.0981,0;14.5,2.0981,0;14.5,3.0981,0;8.634,-.0359,0;9.634,-.0359,0;12.2321,-11.5359,0;11.2321,-11.5359,0;16.5,3.0981,0;16.5,2.0981,0;15.5,2.0981,0;15.5,3.0981,0;9,3.9641,0;9,2.9641,0;11,2.9641,0;11,3.9641,0;10,3.9641,0;
Duplicates	ChEBI185449
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185449.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185449.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185449.sdf