CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185331 (99967)

Formula C₅₂H₉₄O₆

MW 815.31

InChIKey CQSXCZMDDSQLAG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 152

Number_Heavy_Atoms 58

Number_Rings 0

Number_Bonds 151

Rotat_Bonds 48

Unbranched_Chain 17

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 18.19

logP 16.1466

PSA 78.9

MR 254.511

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -432.77006

PM7_Total_Energy_ev -9432.11978

PM7_Electronic_Energy_ev -137400.8028

PM7_Dipole_Debye 1.74163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.626

PM7_LUMO_Energy_ev 0.828

PM7_COSMO_Area_square_ang 820.54

PM7_COSMO_Volue_cubic_ang 1289.58

PM7_Electron_Affinity_ev -0.828

PM7_Ionization_Energy_ev 9.626

PM7_Energy_Gap_ev 10.454

PM7_Global_Hardness_ev 5.227

PM7_Global_Softness_ev 0.1913143294432753

PM7_Chemical_Potential_ev -4.399

PM7_Electronigativity_ev 4.399

PM7_Back_Donation_Energy_ev -1.30675

PM7_Electrophilicity_ev 1.8510810216185192

OPENEYE_Name [(2~{R})-2-[(~{Z})-hexadec-9-enoyl]oxy-3-pentadecanoyloxy-propyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate

SMILES C(=CCCCCC)CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC

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

InChI 1/C52H94O6/c1-4-7-10-13-16-19-22-25-26-28-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-29-24-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-27-23-20-17-14-11-8-5-2/h16,19-20,23,25-26,49H,4-15,17-18,21-22,24,27-48H2,1-3H3

InChI_3D 1S/C52H94O6/c1-4-7-10-13-16-19-22-25-26-28-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-29-24-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-27-23-20-17-14-11-8-5-2/h16,19-20,23,25-26,49H,4-15,17-18,21-22,24,27-48H2,1-3H3/b19-16-,23-20-,26-25-/t49-/m1/s1

AuxInfo 1/0/N:10,11,12,21,22,23,31,32,33,24,35,40,14,26,44,3,16,46,1,5,48,13,6,49,2,4,17,15,47,25,27,45,34,36,43,41,42,38,37,39,29,28,30,19,18,20,51,50,52,8,7,9,54,53,55,57,56,58/rA:152cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21s24;s22;s23;s25;s26s32;s27;s28;s29;s30;s33;s34s37;s36s39;s38;s40;s43;s44;s45;s46;s47s48;;;s50s51;d7;d8;d9;s7s50;s8s51;s9s52;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;10,13.4641,0;9.134,12.9641,0;7.5,2.5981,0;12.5,4.3301,0;9.134,4.9641,0;2,-5.1962,0;10,19.4641,0;26.5,4.3301,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;10,14.4641,0;9.134,11.9641,0;6.5,2.5981,0;13.5,4.3301,0;9.134,5.9641,0;1.5,-4.3301,0;10,18.4641,0;25.5,4.3301,0;.5,-2.5981,0;1.5,2.5981,0;10,15.4641,0;9.134,10.9641,0;5.5,2.5981,0;14.5,4.3301,0;9.134,6.9641,0;1,-3.4641,0;10,17.4641,0;24.5,4.3301,0;2.5,2.5981,0;10,16.4641,0;9.134,9.9641,0;4.5,2.5981,0;15.5,4.3301,0;9.134,7.9641,0;23.5,4.3301,0;3.5,2.5981,0;9.134,8.9641,0;16.5,4.3301,0;22.5,4.3301,0;17.5,4.3301,0;21.5,4.3301,0;18.5,4.3301,0;20.5,4.3301,0;19.5,4.3301,0;9,3.4641,0;11,3.4641,0;10,3.4641,0;8,1.732,0;12,5.1961,0;8.268,4.4641,0;8,3.4641,0;12,3.4641,0;10,4.4641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;10.433,13.2141,0;8.701,13.2141,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;9.5,19.4641,0;10.5,19.4641,0;10,19.9641,0;26.5,4.8301,0;26.5,3.8301,0;27,4.3301,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,3.0981,0;.5,2.0981,0;9.5,14.4641,0;10.5,14.4641,0;9.634,11.9641,0;8.634,11.9641,0;6.5,2.0981,0;6.5,3.0981,0;13.5,4.8301,0;13.5,3.8301,0;8.634,5.9641,0;9.634,5.9641,0;1.933,-4.0801,0;1.067,-4.5801,0;10.5,18.4641,0;9.5,18.4641,0;25.5,3.8301,0;25.5,4.8301,0;.067,-2.8481,0;.933,-2.3481,0;1.5,3.0981,0;1.5,2.0981,0;9.5,15.4641,0;10.5,15.4641,0;9.634,10.9641,0;8.634,10.9641,0;5.5,2.0981,0;5.5,3.0981,0;14.5,4.8301,0;14.5,3.8301,0;8.634,6.9641,0;9.634,6.9641,0;1.433,-3.2141,0;.567,-3.7141,0;10.5,17.4641,0;9.5,17.4641,0;24.5,3.8301,0;24.5,4.8301,0;2.5,3.0981,0;2.5,2.0981,0;9.5,16.4641,0;10.5,16.4641,0;9.634,9.9641,0;8.634,9.9641,0;4.5,2.0981,0;4.5,3.0981,0;15.5,4.8301,0;15.5,3.8301,0;8.634,7.9641,0;9.634,7.9641,0;23.5,3.8301,0;23.5,4.8301,0;3.5,3.0981,0;3.5,2.0981,0;9.634,8.9641,0;8.634,8.9641,0;16.5,4.8301,0;16.5,3.8301,0;22.5,3.8301,0;22.5,4.8301,0;17.5,4.8301,0;17.5,3.8301,0;21.5,3.8301,0;21.5,4.8301,0;18.5,4.8301,0;18.5,3.8301,0;20.5,3.8301,0;20.5,4.8301,0;19.5,4.8301,0;19.5,3.8301,0;9,2.9641,0;9,3.9641,0;11,3.9641,0;11,2.9641,0;10,2.9641,0;

Duplicates ChEBI185331

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185331.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185331.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185331.sdf

Formula	C₅₂H₉₄O₆
MW	815.31
InChIKey	CQSXCZMDDSQLAG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	152
Number_Heavy_Atoms	58
Number_Rings	0
Number_Bonds	151
Rotat_Bonds	48
Unbranched_Chain	17
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	18.19
logP	16.1466
PSA	78.9
MR	254.511
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-432.77006
PM7_Total_Energy_ev	-9432.11978
PM7_Electronic_Energy_ev	-137400.8028
PM7_Dipole_Debye	1.74163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.626
PM7_LUMO_Energy_ev	0.828
PM7_COSMO_Area_square_ang	820.54
PM7_COSMO_Volue_cubic_ang	1289.58
PM7_Electron_Affinity_ev	-0.828
PM7_Ionization_Energy_ev	9.626
PM7_Energy_Gap_ev	10.454
PM7_Global_Hardness_ev	5.227
PM7_Global_Softness_ev	0.1913143294432753
PM7_Chemical_Potential_ev	-4.399
PM7_Electronigativity_ev	4.399
PM7_Back_Donation_Energy_ev	-1.30675
PM7_Electrophilicity_ev	1.8510810216185192
OPENEYE_Name	[(2~{R})-2-[(~{Z})-hexadec-9-enoyl]oxy-3-pentadecanoyloxy-propyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate
SMILES	C(=CCCCCC)CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCC)COC(=O)CCCCCCC/C=CC/C=CCCCCC
InChI	1/C52H94O6/c1-4-7-10-13-16-19-22-25-26-28-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-29-24-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-27-23-20-17-14-11-8-5-2/h16,19-20,23,25-26,49H,4-15,17-18,21-22,24,27-48H2,1-3H3
InChI_3D	1S/C52H94O6/c1-4-7-10-13-16-19-22-25-26-28-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-29-24-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-27-23-20-17-14-11-8-5-2/h16,19-20,23,25-26,49H,4-15,17-18,21-22,24,27-48H2,1-3H3/b19-16-,23-20-,26-25-/t49-/m1/s1
AuxInfo	1/0/N:10,11,12,21,22,23,31,32,33,24,35,40,14,26,44,3,16,46,1,5,48,13,6,49,2,4,17,15,47,25,27,45,34,36,43,41,42,38,37,39,29,28,30,19,18,20,51,50,52,8,7,9,54,53,55,57,56,58/rA:152cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21s24;s22;s23;s25;s26s32;s27;s28;s29;s30;s33;s34s37;s36s39;s38;s40;s43;s44;s45;s46;s47s48;;;s50s51;d7;d8;d9;s7s50;s8s51;s9s52;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;10,13.4641,0;9.134,12.9641,0;7.5,2.5981,0;12.5,4.3301,0;9.134,4.9641,0;2,-5.1962,0;10,19.4641,0;26.5,4.3301,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;10,14.4641,0;9.134,11.9641,0;6.5,2.5981,0;13.5,4.3301,0;9.134,5.9641,0;1.5,-4.3301,0;10,18.4641,0;25.5,4.3301,0;.5,-2.5981,0;1.5,2.5981,0;10,15.4641,0;9.134,10.9641,0;5.5,2.5981,0;14.5,4.3301,0;9.134,6.9641,0;1,-3.4641,0;10,17.4641,0;24.5,4.3301,0;2.5,2.5981,0;10,16.4641,0;9.134,9.9641,0;4.5,2.5981,0;15.5,4.3301,0;9.134,7.9641,0;23.5,4.3301,0;3.5,2.5981,0;9.134,8.9641,0;16.5,4.3301,0;22.5,4.3301,0;17.5,4.3301,0;21.5,4.3301,0;18.5,4.3301,0;20.5,4.3301,0;19.5,4.3301,0;9,3.4641,0;11,3.4641,0;10,3.4641,0;8,1.732,0;12,5.1961,0;8.268,4.4641,0;8,3.4641,0;12,3.4641,0;10,4.4641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;10.433,13.2141,0;8.701,13.2141,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;9.5,19.4641,0;10.5,19.4641,0;10,19.9641,0;26.5,4.8301,0;26.5,3.8301,0;27,4.3301,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,3.0981,0;.5,2.0981,0;9.5,14.4641,0;10.5,14.4641,0;9.634,11.9641,0;8.634,11.9641,0;6.5,2.0981,0;6.5,3.0981,0;13.5,4.8301,0;13.5,3.8301,0;8.634,5.9641,0;9.634,5.9641,0;1.933,-4.0801,0;1.067,-4.5801,0;10.5,18.4641,0;9.5,18.4641,0;25.5,3.8301,0;25.5,4.8301,0;.067,-2.8481,0;.933,-2.3481,0;1.5,3.0981,0;1.5,2.0981,0;9.5,15.4641,0;10.5,15.4641,0;9.634,10.9641,0;8.634,10.9641,0;5.5,2.0981,0;5.5,3.0981,0;14.5,4.8301,0;14.5,3.8301,0;8.634,6.9641,0;9.634,6.9641,0;1.433,-3.2141,0;.567,-3.7141,0;10.5,17.4641,0;9.5,17.4641,0;24.5,3.8301,0;24.5,4.8301,0;2.5,3.0981,0;2.5,2.0981,0;9.5,16.4641,0;10.5,16.4641,0;9.634,9.9641,0;8.634,9.9641,0;4.5,2.0981,0;4.5,3.0981,0;15.5,4.8301,0;15.5,3.8301,0;8.634,7.9641,0;9.634,7.9641,0;23.5,3.8301,0;23.5,4.8301,0;3.5,3.0981,0;3.5,2.0981,0;9.634,8.9641,0;8.634,8.9641,0;16.5,4.8301,0;16.5,3.8301,0;22.5,3.8301,0;22.5,4.8301,0;17.5,4.8301,0;17.5,3.8301,0;21.5,3.8301,0;21.5,4.8301,0;18.5,4.8301,0;18.5,3.8301,0;20.5,3.8301,0;20.5,4.8301,0;19.5,4.8301,0;19.5,3.8301,0;9,2.9641,0;9,3.9641,0;11,3.9641,0;11,2.9641,0;10,2.9641,0;
Duplicates	ChEBI185331
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185331.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185331.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185331.sdf