CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189619 (103814)

Formula C₅₂H₉₂O₆

MW 813.3

InChIKey BKRHAMBZZKKNDU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 150

Number_Heavy_Atoms 58

Number_Rings 0

Number_Bonds 149

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 17.54

logP 15.9226

PSA 78.9

MR 254.037

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -413.37933

PM7_Total_Energy_ev -9404.47152

PM7_Electronic_Energy_ev -135991.24937

PM7_Dipole_Debye 3.73646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.508

PM7_LUMO_Energy_ev 0.857

PM7_COSMO_Area_square_ang 803.23

PM7_COSMO_Volue_cubic_ang 1242.71

PM7_Electron_Affinity_ev -0.857

PM7_Ionization_Energy_ev 9.508

PM7_Energy_Gap_ev 10.365

PM7_Global_Hardness_ev 5.1825

PM7_Global_Softness_ev 0.1929570670525808

PM7_Chemical_Potential_ev -4.3255

PM7_Electronigativity_ev 4.3255

PM7_Back_Donation_Energy_ev -1.295625

PM7_Electrophilicity_ev 1.8051085624698504

OPENEYE_Name [(2~{R})-3-dodecanoyloxy-2-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-propyl] (11~{Z},14~{Z})-icosa-11,14-dienoate

SMILES C(=CCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCC

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

InChI 1/C52H92O6/c1-4-7-10-13-16-19-21-23-25-26-27-29-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-28-24-22-20-17-14-11-8-5-2/h14,16-17,19,22-25,49H,4-13,15,18,20-21,26-48H2,1-3H3

InChI_3D 1S/C52H92O6/c1-4-7-10-13-16-19-21-23-25-26-27-29-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-28-24-22-20-17-14-11-8-5-2/h14,16-17,19,22-25,49H,4-13,15,18,20-21,26-48H2,1-3H3/b17-14-,19-16-,24-22-,25-23-/t49-/m1/s1

AuxInfo 1/0/N:13,12,14,25,24,26,34,27,35,28,17,41,18,5,46,6,1,49,2,15,16,3,4,7,8,20,30,19,37,43,29,48,47,36,45,44,42,39,38,40,32,31,33,22,21,23,51,50,52,10,9,11,54,53,55,57,56,58/rA:150cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17s24;s18;s19;s20;s21;s22;s23;s25s28;s26;s29;s30;s31;s32;s33;s35;s36s40;s37;s38;s39;s41;s43s44;s45;s46s48;;;s50s51;d9;d10;d11;s9s50;s10s51;s11s52;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;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;/rC:;9,16.7321,0;-1,1.7321,0;9,14.7321,0;-.5,-.866,0;8.134,17.2321,0;-.5,2.5981,0;9.866,14.2321,0;9.866,4.2321,0;8.134,-.7679,0;7.5,2.5981,0;1.5,-4.3301,0;3.8038,14.7321,0;8.134,-11.7679,0;-.5,.866,0;9,15.7321,0;0,-1.7321,0;7.268,16.7321,0;.5,2.5981,0;9.866,13.2321,0;9.866,5.2321,0;8.134,-1.7679,0;6.5,2.5981,0;1,-3.4641,0;4.6699,15.2321,0;8.134,-10.7679,0;.5,-2.5981,0;6.4019,16.2321,0;1.5,2.5981,0;9.866,12.2321,0;9.866,6.2321,0;8.134,-2.7679,0;5.5,2.5981,0;5.5359,15.7321,0;8.134,-9.7679,0;2.5,2.5981,0;9.866,11.2321,0;9.866,7.2321,0;8.134,-3.7679,0;4.5,2.5981,0;8.134,-8.7679,0;3.5,2.5981,0;9.866,10.2321,0;9.866,8.2321,0;8.134,-4.7679,0;8.134,-7.7679,0;9.866,9.2321,0;8.134,-5.7679,0;8.134,-6.7679,0;9,2.7321,0;9,.7321,0;9,1.7321,0;10.7321,3.7321,0;7.268,-.2679,0;8,3.4641,0;9,3.7321,0;9,-.2679,0;8,1.7321,0;.5,0,0;9.433,16.9821,0;-1.5,1.7321,0;8.567,14.4821,0;-1,-.866,0;8.134,17.7321,0;-.75,3.0311,0;10.299,14.4821,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;4.0538,14.299,0;3.5538,15.1651,0;3.3708,14.4821,0;7.634,-11.7679,0;8.634,-11.7679,0;8.134,-12.2679,0;-.933,.616,0;-.067,1.116,0;8.5,15.7321,0;9.5,15.7321,0;.433,-1.4821,0;-.433,-1.9821,0;7.518,16.299,0;7.018,17.1651,0;.5,2.0981,0;.5,3.0981,0;9.366,13.2321,0;10.366,13.2321,0;10.366,5.2321,0;9.366,5.2321,0;7.634,-1.7679,0;8.634,-1.7679,0;6.5,3.0981,0;6.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;4.4199,15.6651,0;4.9199,14.799,0;8.634,-10.7679,0;7.634,-10.7679,0;.933,-2.3481,0;.067,-2.8481,0;6.6519,15.799,0;6.1519,16.6651,0;1.5,2.0981,0;1.5,3.0981,0;9.366,12.2321,0;10.366,12.2321,0;10.366,6.2321,0;9.366,6.2321,0;7.634,-2.7679,0;8.634,-2.7679,0;5.5,3.0981,0;5.5,2.0981,0;5.2859,16.1651,0;5.7859,15.299,0;8.634,-9.7679,0;7.634,-9.7679,0;2.5,2.0981,0;2.5,3.0981,0;9.366,11.2321,0;10.366,11.2321,0;10.366,7.2321,0;9.366,7.2321,0;7.634,-3.7679,0;8.634,-3.7679,0;4.5,3.0981,0;4.5,2.0981,0;8.634,-8.7679,0;7.634,-8.7679,0;3.5,2.0981,0;3.5,3.0981,0;9.366,10.2321,0;10.366,10.2321,0;10.366,8.2321,0;9.366,8.2321,0;7.634,-4.7679,0;8.634,-4.7679,0;8.634,-7.7679,0;7.634,-7.7679,0;9.366,9.2321,0;10.366,9.2321,0;7.634,-5.7679,0;8.634,-5.7679,0;8.634,-6.7679,0;7.634,-6.7679,0;9.5,2.7321,0;8.5,2.7321,0;8.5,.7321,0;9.5,.7321,0;9.5,1.7321,0;

Duplicates ChEBI189619

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189619.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189619.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189619.sdf

Formula	C₅₂H₉₂O₆
MW	813.3
InChIKey	BKRHAMBZZKKNDU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	150
Number_Heavy_Atoms	58
Number_Rings	0
Number_Bonds	149
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	17.54
logP	15.9226
PSA	78.9
MR	254.037
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-413.37933
PM7_Total_Energy_ev	-9404.47152
PM7_Electronic_Energy_ev	-135991.24937
PM7_Dipole_Debye	3.73646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.508
PM7_LUMO_Energy_ev	0.857
PM7_COSMO_Area_square_ang	803.23
PM7_COSMO_Volue_cubic_ang	1242.71
PM7_Electron_Affinity_ev	-0.857
PM7_Ionization_Energy_ev	9.508
PM7_Energy_Gap_ev	10.365
PM7_Global_Hardness_ev	5.1825
PM7_Global_Softness_ev	0.1929570670525808
PM7_Chemical_Potential_ev	-4.3255
PM7_Electronigativity_ev	4.3255
PM7_Back_Donation_Energy_ev	-1.295625
PM7_Electrophilicity_ev	1.8051085624698504
OPENEYE_Name	[(2~{R})-3-dodecanoyloxy-2-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-propyl] (11~{Z},14~{Z})-icosa-11,14-dienoate
SMILES	C(=CCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCC)COC(=O)CCCCCCCCC/C=CC/C=CCCCCC
InChI	1/C52H92O6/c1-4-7-10-13-16-19-21-23-25-26-27-29-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-28-24-22-20-17-14-11-8-5-2/h14,16-17,19,22-25,49H,4-13,15,18,20-21,26-48H2,1-3H3
InChI_3D	1S/C52H92O6/c1-4-7-10-13-16-19-21-23-25-26-27-29-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-28-24-22-20-17-14-11-8-5-2/h14,16-17,19,22-25,49H,4-13,15,18,20-21,26-48H2,1-3H3/b17-14-,19-16-,24-22-,25-23-/t49-/m1/s1
AuxInfo	1/0/N:13,12,14,25,24,26,34,27,35,28,17,41,18,5,46,6,1,49,2,15,16,3,4,7,8,20,30,19,37,43,29,48,47,36,45,44,42,39,38,40,32,31,33,22,21,23,51,50,52,10,9,11,54,53,55,57,56,58/rA:150cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17s24;s18;s19;s20;s21;s22;s23;s25s28;s26;s29;s30;s31;s32;s33;s35;s36s40;s37;s38;s39;s41;s43s44;s45;s46s48;;;s50s51;d9;d10;d11;s9s50;s10s51;s11s52;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;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;/rC:;9,16.7321,0;-1,1.7321,0;9,14.7321,0;-.5,-.866,0;8.134,17.2321,0;-.5,2.5981,0;9.866,14.2321,0;9.866,4.2321,0;8.134,-.7679,0;7.5,2.5981,0;1.5,-4.3301,0;3.8038,14.7321,0;8.134,-11.7679,0;-.5,.866,0;9,15.7321,0;0,-1.7321,0;7.268,16.7321,0;.5,2.5981,0;9.866,13.2321,0;9.866,5.2321,0;8.134,-1.7679,0;6.5,2.5981,0;1,-3.4641,0;4.6699,15.2321,0;8.134,-10.7679,0;.5,-2.5981,0;6.4019,16.2321,0;1.5,2.5981,0;9.866,12.2321,0;9.866,6.2321,0;8.134,-2.7679,0;5.5,2.5981,0;5.5359,15.7321,0;8.134,-9.7679,0;2.5,2.5981,0;9.866,11.2321,0;9.866,7.2321,0;8.134,-3.7679,0;4.5,2.5981,0;8.134,-8.7679,0;3.5,2.5981,0;9.866,10.2321,0;9.866,8.2321,0;8.134,-4.7679,0;8.134,-7.7679,0;9.866,9.2321,0;8.134,-5.7679,0;8.134,-6.7679,0;9,2.7321,0;9,.7321,0;9,1.7321,0;10.7321,3.7321,0;7.268,-.2679,0;8,3.4641,0;9,3.7321,0;9,-.2679,0;8,1.7321,0;.5,0,0;9.433,16.9821,0;-1.5,1.7321,0;8.567,14.4821,0;-1,-.866,0;8.134,17.7321,0;-.75,3.0311,0;10.299,14.4821,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;4.0538,14.299,0;3.5538,15.1651,0;3.3708,14.4821,0;7.634,-11.7679,0;8.634,-11.7679,0;8.134,-12.2679,0;-.933,.616,0;-.067,1.116,0;8.5,15.7321,0;9.5,15.7321,0;.433,-1.4821,0;-.433,-1.9821,0;7.518,16.299,0;7.018,17.1651,0;.5,2.0981,0;.5,3.0981,0;9.366,13.2321,0;10.366,13.2321,0;10.366,5.2321,0;9.366,5.2321,0;7.634,-1.7679,0;8.634,-1.7679,0;6.5,3.0981,0;6.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;4.4199,15.6651,0;4.9199,14.799,0;8.634,-10.7679,0;7.634,-10.7679,0;.933,-2.3481,0;.067,-2.8481,0;6.6519,15.799,0;6.1519,16.6651,0;1.5,2.0981,0;1.5,3.0981,0;9.366,12.2321,0;10.366,12.2321,0;10.366,6.2321,0;9.366,6.2321,0;7.634,-2.7679,0;8.634,-2.7679,0;5.5,3.0981,0;5.5,2.0981,0;5.2859,16.1651,0;5.7859,15.299,0;8.634,-9.7679,0;7.634,-9.7679,0;2.5,2.0981,0;2.5,3.0981,0;9.366,11.2321,0;10.366,11.2321,0;10.366,7.2321,0;9.366,7.2321,0;7.634,-3.7679,0;8.634,-3.7679,0;4.5,3.0981,0;4.5,2.0981,0;8.634,-8.7679,0;7.634,-8.7679,0;3.5,2.0981,0;3.5,3.0981,0;9.366,10.2321,0;10.366,10.2321,0;10.366,8.2321,0;9.366,8.2321,0;7.634,-4.7679,0;8.634,-4.7679,0;8.634,-7.7679,0;7.634,-7.7679,0;9.366,9.2321,0;10.366,9.2321,0;7.634,-5.7679,0;8.634,-5.7679,0;8.634,-6.7679,0;7.634,-6.7679,0;9.5,2.7321,0;8.5,2.7321,0;8.5,.7321,0;9.5,.7321,0;9.5,1.7321,0;
Duplicates	ChEBI189619
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189619.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189619.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189619.sdf