CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184573 (99275)

Formula C₆₁H₁₀₄O₆

MW 933.49

InChIKey MARMEIRCQLHJGG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 171

Number_Heavy_Atoms 67

Number_Rings 0

Number_Bonds 170

Rotat_Bonds 53

Unbranched_Chain 21

Chiral_Centers 0

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 19.61

logP 18.7615

PSA 78.9

MR 295.878

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -382.5828

PM7_Total_Energy_ev -10670.69206

PM7_Electronic_Energy_ev -164184.3788

PM7_Dipole_Debye 4.03443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.473

PM7_LUMO_Energy_ev 0.728

PM7_COSMO_Area_square_ang 915.83

PM7_COSMO_Volue_cubic_ang 1452.6

PM7_Electron_Affinity_ev -0.728

PM7_Ionization_Energy_ev 9.473

PM7_Energy_Gap_ev 10.201

PM7_Global_Hardness_ev 5.1005

PM7_Global_Softness_ev 0.19605920988138417

PM7_Chemical_Potential_ev -4.3725

PM7_Electronigativity_ev 4.3725

PM7_Back_Donation_Energy_ev -1.275125

PM7_Electrophilicity_ev 1.8742041221448877

OPENEYE_Name [2-[(~{Z})-octadec-11-enoyl]oxy-1-[[(~{Z})-octadec-11-enoyl]oxymethyl]ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoate

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

Canonical_SMILES CCCCCC/C=CCCCCCCCCCC(=O)OC[C@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC)COC(=O)CCCCCCCCC/C=CCCCCCC

InChI 1/C61H104O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-37-40-43-46-49-52-55-61(64)67-58(56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2)57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h16,19-21,23-25,28,30-31,37,40,46,49,58H,4-15,17-18,22,26-27,29,32-36,38-39,41-45,47-48,50-57H2,1-3H3

InChI_3D 1S/C61H104O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-37-40-43-46-49-52-55-61(64)67-58(56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2)57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h16,19-21,23-25,28,30-31,37,40,46,49,58H,4-15,17-18,22,26-27,29,32-36,38-39,41-45,47-48,50-57H2,1-3H3/b19-16-,23-20-,24-21-,28-25-,31-30-,40-37-,49-46-

AuxInfo 1/0/N:18,19,20,34,35,36,44,45,46,37,47,48,26,38,39,10,27,28,8,11,12,24,13,14,6,29,30,4,22,2,1,40,41,21,49,50,3,53,54,5,57,58,23,55,56,7,51,52,9,42,43,25,31,32,33,59,60,61,15,16,17,62,63,64,65,66,67/E:(2,3)(5,6)(8,9)(11,12)(14,15)(17,18)(20,21)(23,24)(26,27)(32,33)(35,36)(38,39)(41,42)(44,45)(47,48)(50,51)(53,54)(56,57)(59,60)(62,63)(65,66)/rA:171nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;w11;w12;;;;;;;s1s3;s2s4;s5s7;s6s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s25;s18;s19;s20;s26;s27;s28;s29;s30;s31;s32;s34s37;s35;s36;s38s45;s39s46;s40;s41;s42;s43;s49;s50;s51;s52;s53s55;s54s56;;;s59s60;d15;d16;d17;s15s59;s16s60;s17s61;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;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;s58;s59;s59;s60;s60;s61;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;1.5,2.5981,0;1,-5.1962,0;2,3.4641,0;.5,-6.0622,0;6.5,15.5981,0;6.5,-10.4019,0;7.366,15.0981,0;5.634,-9.9019,0;7.366,5.0981,0;5.634,.0981,0;5,3.4641,0;-4.5,-6.0622,0;6.5,21.5981,0;6.5,-16.4019,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,3.4641,0;-.5,-6.0622,0;6.5,16.5981,0;6.5,-11.4019,0;7.366,14.0981,0;5.634,-8.9019,0;7.366,6.0981,0;5.634,-.9019,0;4,3.4641,0;-3.5,-6.0622,0;6.5,20.5981,0;6.5,-15.4019,0;-1.5,-6.0622,0;6.5,17.5981,0;6.5,-12.4019,0;7.366,13.0981,0;5.634,-7.9019,0;7.366,7.0981,0;5.634,-1.9019,0;-2.5,-6.0622,0;6.5,19.5981,0;6.5,-14.4019,0;6.5,18.5981,0;6.5,-13.4019,0;7.366,12.0981,0;5.634,-6.9019,0;7.366,8.0981,0;5.634,-2.9019,0;7.366,11.0981,0;5.634,-5.9019,0;7.366,9.0981,0;5.634,-3.9019,0;7.366,10.0981,0;5.634,-4.9019,0;6.5,3.5981,0;6.5,1.5981,0;6.5,2.5981,0;8.2321,4.5981,0;4.768,.5981,0;5.5,4.3301,0;6.5,4.5981,0;6.5,.5981,0;5.5,2.5981,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;1.75,2.1651,0;1.5,-5.1962,0;1.75,3.8971,0;.75,-6.4952,0;6.067,15.3481,0;6.933,-10.1519,0;7.799,15.3481,0;5.201,-10.1519,0;-4.5,-5.5622,0;-4.5,-6.5622,0;-5,-6.0622,0;7,21.5981,0;6,21.5981,0;6.5,22.0981,0;6,-16.4019,0;7,-16.4019,0;6.5,-16.9019,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;3,2.9641,0;3,3.9641,0;-.5,-5.5622,0;-.5,-6.5622,0;7,16.5981,0;6,16.5981,0;6,-11.4019,0;7,-11.4019,0;6.866,14.0981,0;7.866,14.0981,0;6.134,-8.9019,0;5.134,-8.9019,0;7.866,6.0981,0;6.866,6.0981,0;5.134,-.9019,0;6.134,-.9019,0;4,3.9641,0;4,2.9641,0;-3.5,-6.5622,0;-3.5,-5.5622,0;6,20.5981,0;7,20.5981,0;7,-15.4019,0;6,-15.4019,0;-1.5,-5.5622,0;-1.5,-6.5622,0;7,17.5981,0;6,17.5981,0;6,-12.4019,0;7,-12.4019,0;6.866,13.0981,0;7.866,13.0981,0;6.134,-7.9019,0;5.134,-7.9019,0;7.866,7.0981,0;6.866,7.0981,0;5.134,-1.9019,0;6.134,-1.9019,0;-2.5,-6.5622,0;-2.5,-5.5622,0;6,19.5981,0;7,19.5981,0;7,-14.4019,0;6,-14.4019,0;7,18.5981,0;6,18.5981,0;6,-13.4019,0;7,-13.4019,0;6.866,12.0981,0;7.866,12.0981,0;6.134,-6.9019,0;5.134,-6.9019,0;7.866,8.0981,0;6.866,8.0981,0;5.134,-2.9019,0;6.134,-2.9019,0;6.866,11.0981,0;7.866,11.0981,0;6.134,-5.9019,0;5.134,-5.9019,0;7.866,9.0981,0;6.866,9.0981,0;5.134,-3.9019,0;6.134,-3.9019,0;6.866,10.0981,0;7.866,10.0981,0;6.134,-4.9019,0;5.134,-4.9019,0;7,3.5981,0;6,3.5981,0;6,1.5981,0;7,1.5981,0;7,2.5981,0;

Duplicates ChEBI184573

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184573.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184573.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184573.sdf

Formula	C₆₁H₁₀₄O₆
MW	933.49
InChIKey	MARMEIRCQLHJGG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	171
Number_Heavy_Atoms	67
Number_Rings	0
Number_Bonds	170
Rotat_Bonds	53
Unbranched_Chain	21
Chiral_Centers	0
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	19.61
logP	18.7615
PSA	78.9
MR	295.878
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-382.5828
PM7_Total_Energy_ev	-10670.69206
PM7_Electronic_Energy_ev	-164184.3788
PM7_Dipole_Debye	4.03443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.473
PM7_LUMO_Energy_ev	0.728
PM7_COSMO_Area_square_ang	915.83
PM7_COSMO_Volue_cubic_ang	1452.6
PM7_Electron_Affinity_ev	-0.728
PM7_Ionization_Energy_ev	9.473
PM7_Energy_Gap_ev	10.201
PM7_Global_Hardness_ev	5.1005
PM7_Global_Softness_ev	0.19605920988138417
PM7_Chemical_Potential_ev	-4.3725
PM7_Electronigativity_ev	4.3725
PM7_Back_Donation_Energy_ev	-1.275125
PM7_Electrophilicity_ev	1.8742041221448877
OPENEYE_Name	[2-[(~{Z})-octadec-11-enoyl]oxy-1-[[(~{Z})-octadec-11-enoyl]oxymethyl]ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoate
SMILES	C(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCC)COC(=O)CCCCCCCCCC=CCCCCCC
Canonical_SMILES	CCCCCC/C=CCCCCCCCCCC(=O)OC[C@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC)COC(=O)CCCCCCCCC/C=CCCCCCC
InChI	1/C61H104O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-37-40-43-46-49-52-55-61(64)67-58(56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2)57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h16,19-21,23-25,28,30-31,37,40,46,49,58H,4-15,17-18,22,26-27,29,32-36,38-39,41-45,47-48,50-57H2,1-3H3
InChI_3D	1S/C61H104O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-37-40-43-46-49-52-55-61(64)67-58(56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2)57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h16,19-21,23-25,28,30-31,37,40,46,49,58H,4-15,17-18,22,26-27,29,32-36,38-39,41-45,47-48,50-57H2,1-3H3/b19-16-,23-20-,24-21-,28-25-,31-30-,40-37-,49-46-
AuxInfo	1/0/N:18,19,20,34,35,36,44,45,46,37,47,48,26,38,39,10,27,28,8,11,12,24,13,14,6,29,30,4,22,2,1,40,41,21,49,50,3,53,54,5,57,58,23,55,56,7,51,52,9,42,43,25,31,32,33,59,60,61,15,16,17,62,63,64,65,66,67/E:(2,3)(5,6)(8,9)(11,12)(14,15)(17,18)(20,21)(23,24)(26,27)(32,33)(35,36)(38,39)(41,42)(44,45)(47,48)(50,51)(53,54)(56,57)(59,60)(62,63)(65,66)/rA:171nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;w11;w12;;;;;;;s1s3;s2s4;s5s7;s6s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s25;s18;s19;s20;s26;s27;s28;s29;s30;s31;s32;s34s37;s35;s36;s38s45;s39s46;s40;s41;s42;s43;s49;s50;s51;s52;s53s55;s54s56;;;s59s60;d15;d16;d17;s15s59;s16s60;s17s61;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;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;s58;s59;s59;s60;s60;s61;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;1.5,2.5981,0;1,-5.1962,0;2,3.4641,0;.5,-6.0622,0;6.5,15.5981,0;6.5,-10.4019,0;7.366,15.0981,0;5.634,-9.9019,0;7.366,5.0981,0;5.634,.0981,0;5,3.4641,0;-4.5,-6.0622,0;6.5,21.5981,0;6.5,-16.4019,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,3.4641,0;-.5,-6.0622,0;6.5,16.5981,0;6.5,-11.4019,0;7.366,14.0981,0;5.634,-8.9019,0;7.366,6.0981,0;5.634,-.9019,0;4,3.4641,0;-3.5,-6.0622,0;6.5,20.5981,0;6.5,-15.4019,0;-1.5,-6.0622,0;6.5,17.5981,0;6.5,-12.4019,0;7.366,13.0981,0;5.634,-7.9019,0;7.366,7.0981,0;5.634,-1.9019,0;-2.5,-6.0622,0;6.5,19.5981,0;6.5,-14.4019,0;6.5,18.5981,0;6.5,-13.4019,0;7.366,12.0981,0;5.634,-6.9019,0;7.366,8.0981,0;5.634,-2.9019,0;7.366,11.0981,0;5.634,-5.9019,0;7.366,9.0981,0;5.634,-3.9019,0;7.366,10.0981,0;5.634,-4.9019,0;6.5,3.5981,0;6.5,1.5981,0;6.5,2.5981,0;8.2321,4.5981,0;4.768,.5981,0;5.5,4.3301,0;6.5,4.5981,0;6.5,.5981,0;5.5,2.5981,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;1.75,2.1651,0;1.5,-5.1962,0;1.75,3.8971,0;.75,-6.4952,0;6.067,15.3481,0;6.933,-10.1519,0;7.799,15.3481,0;5.201,-10.1519,0;-4.5,-5.5622,0;-4.5,-6.5622,0;-5,-6.0622,0;7,21.5981,0;6,21.5981,0;6.5,22.0981,0;6,-16.4019,0;7,-16.4019,0;6.5,-16.9019,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;3,2.9641,0;3,3.9641,0;-.5,-5.5622,0;-.5,-6.5622,0;7,16.5981,0;6,16.5981,0;6,-11.4019,0;7,-11.4019,0;6.866,14.0981,0;7.866,14.0981,0;6.134,-8.9019,0;5.134,-8.9019,0;7.866,6.0981,0;6.866,6.0981,0;5.134,-.9019,0;6.134,-.9019,0;4,3.9641,0;4,2.9641,0;-3.5,-6.5622,0;-3.5,-5.5622,0;6,20.5981,0;7,20.5981,0;7,-15.4019,0;6,-15.4019,0;-1.5,-5.5622,0;-1.5,-6.5622,0;7,17.5981,0;6,17.5981,0;6,-12.4019,0;7,-12.4019,0;6.866,13.0981,0;7.866,13.0981,0;6.134,-7.9019,0;5.134,-7.9019,0;7.866,7.0981,0;6.866,7.0981,0;5.134,-1.9019,0;6.134,-1.9019,0;-2.5,-6.5622,0;-2.5,-5.5622,0;6,19.5981,0;7,19.5981,0;7,-14.4019,0;6,-14.4019,0;7,18.5981,0;6,18.5981,0;6,-13.4019,0;7,-13.4019,0;6.866,12.0981,0;7.866,12.0981,0;6.134,-6.9019,0;5.134,-6.9019,0;7.866,8.0981,0;6.866,8.0981,0;5.134,-2.9019,0;6.134,-2.9019,0;6.866,11.0981,0;7.866,11.0981,0;6.134,-5.9019,0;5.134,-5.9019,0;7.866,9.0981,0;6.866,9.0981,0;5.134,-3.9019,0;6.134,-3.9019,0;6.866,10.0981,0;7.866,10.0981,0;6.134,-4.9019,0;5.134,-4.9019,0;7,3.5981,0;6,3.5981,0;6,1.5981,0;7,1.5981,0;7,2.5981,0;
Duplicates	ChEBI184573
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184573.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184573.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184573.sdf