CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184455 (99169)

Formula C₄₇H₈₆O₅

MW 731.19

InChIKey BQURGYMBRWEYAA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 138

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 137

Rotat_Bonds 44

Unbranched_Chain 23

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 16.14

logP 14.4055

PSA 72.83

MR 230.353

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -370.03014

PM7_Total_Energy_ev -8414.1485

PM7_Electronic_Energy_ev -108463.77452

PM7_Dipole_Debye 2.31643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.656

PM7_LUMO_Energy_ev 0.78

PM7_COSMO_Area_square_ang 792

PM7_COSMO_Volue_cubic_ang 1159.9

PM7_Electron_Affinity_ev -0.78

PM7_Ionization_Energy_ev 9.656

PM7_Energy_Gap_ev 10.436

PM7_Global_Hardness_ev 5.218

PM7_Global_Softness_ev 0.19164430816404754

PM7_Chemical_Potential_ev -4.438

PM7_Electronigativity_ev 4.438

PM7_Back_Donation_Energy_ev -1.3045

PM7_Electrophilicity_ev 1.8872981985435033

OPENEYE_Name [(2~{R})-2-hydroxy-3-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-propyl] (~{Z})-tetracos-15-enoate

SMILES C(=CCCCCC)CC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O

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

InChI 1/C47H86O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-47(50)52-44-45(48)43-51-46(49)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,45,48H,3-11,13,15-16,21-44H2,1-2H3

InChI_3D 1S/C47H86O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-47(50)52-44-45(48)43-51-46(49)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,45,48H,3-11,13,15-16,21-44H2,1-2H3/b14-12-,19-17-,20-18-/t45-/m0/s1

AuxInfo 1/0/N:10,9,19,18,27,26,33,20,35,12,29,3,22,1,14,11,5,2,6,4,15,23,30,36,13,40,21,42,28,44,34,43,39,41,37,38,31,32,24,25,16,17,45,46,47,7,8,50,48,49,51,52/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18s20;s19;s21;s22;s23;s24;s25;s27;s28;s29s33;s30;s31;s32;s34s37;s36;s38;s40;s41;s42s43;;;s45s46;d7;d8;s47;s7s45;s8s46;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;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;s50;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;29,1.7321,0;28.5,.866,0;9.5,2.5981,0;14.5,.866,0;2,-5.1962,0;37,1.7321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;30,1.7321,0;27.5,.866,0;8.5,2.5981,0;15.5,.866,0;1.5,-4.3301,0;36,1.7321,0;.5,-2.5981,0;1.5,2.5981,0;31,1.7321,0;26.5,.866,0;7.5,2.5981,0;16.5,.866,0;1,-3.4641,0;35,1.7321,0;2.5,2.5981,0;32,1.7321,0;25.5,.866,0;6.5,2.5981,0;17.5,.866,0;34,1.7321,0;3.5,2.5981,0;33,1.7321,0;24.5,.866,0;5.5,2.5981,0;18.5,.866,0;4.5,2.5981,0;23.5,.866,0;19.5,.866,0;22.5,.866,0;20.5,.866,0;21.5,.866,0;11,1.7321,0;13,1.7321,0;12,1.7321,0;10,3.4641,0;14,0,0;12,.7321,0;10,1.7321,0;14,1.7321,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;28.75,2.1651,0;28.75,.433,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;37,1.2321,0;37,2.2321,0;37.5,1.7321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;30,1.2321,0;30,2.2321,0;27.5,1.366,0;27.5,.366,0;8.5,3.0981,0;8.5,2.0981,0;15.5,.366,0;15.5,1.366,0;1.933,-4.0801,0;1.067,-4.5801,0;36,2.2321,0;36,1.2321,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;31,1.2321,0;31,2.2321,0;26.5,1.366,0;26.5,.366,0;7.5,3.0981,0;7.5,2.0981,0;16.5,.366,0;16.5,1.366,0;1.433,-3.2141,0;.567,-3.7141,0;35,2.2321,0;35,1.2321,0;2.5,2.0981,0;2.5,3.0981,0;32,1.2321,0;32,2.2321,0;25.5,1.366,0;25.5,.366,0;6.5,3.0981,0;6.5,2.0981,0;17.5,.366,0;17.5,1.366,0;34,2.2321,0;34,1.2321,0;3.5,2.0981,0;3.5,3.0981,0;33,1.2321,0;33,2.2321,0;24.5,1.366,0;24.5,.366,0;5.5,3.0981,0;5.5,2.0981,0;18.5,.366,0;18.5,1.366,0;4.5,2.0981,0;4.5,3.0981,0;23.5,1.366,0;23.5,.366,0;19.5,.366,0;19.5,1.366,0;22.5,1.366,0;22.5,.366,0;20.5,.366,0;20.5,1.366,0;21.5,1.366,0;21.5,.366,0;11,2.2321,0;11,1.2321,0;13,1.2321,0;13,2.2321,0;12,2.2321,0;11.567,.4821,0;

Duplicates ChEBI184455

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184455.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184455.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184455.sdf

Formula	C₄₇H₈₆O₅
MW	731.19
InChIKey	BQURGYMBRWEYAA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	138
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	137
Rotat_Bonds	44
Unbranched_Chain	23
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	16.14
logP	14.4055
PSA	72.83
MR	230.353
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-370.03014
PM7_Total_Energy_ev	-8414.1485
PM7_Electronic_Energy_ev	-108463.77452
PM7_Dipole_Debye	2.31643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.656
PM7_LUMO_Energy_ev	0.78
PM7_COSMO_Area_square_ang	792
PM7_COSMO_Volue_cubic_ang	1159.9
PM7_Electron_Affinity_ev	-0.78
PM7_Ionization_Energy_ev	9.656
PM7_Energy_Gap_ev	10.436
PM7_Global_Hardness_ev	5.218
PM7_Global_Softness_ev	0.19164430816404754
PM7_Chemical_Potential_ev	-4.438
PM7_Electronigativity_ev	4.438
PM7_Back_Donation_Energy_ev	-1.3045
PM7_Electrophilicity_ev	1.8872981985435033
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-propyl] (~{Z})-tetracos-15-enoate
SMILES	C(=CCCCCC)CC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=CC/C=CCCCCC)O
InChI	1/C47H86O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-47(50)52-44-45(48)43-51-46(49)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,45,48H,3-11,13,15-16,21-44H2,1-2H3
InChI_3D	1S/C47H86O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-47(50)52-44-45(48)43-51-46(49)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,45,48H,3-11,13,15-16,21-44H2,1-2H3/b14-12-,19-17-,20-18-/t45-/m0/s1
AuxInfo	1/0/N:10,9,19,18,27,26,33,20,35,12,29,3,22,1,14,11,5,2,6,4,15,23,30,36,13,40,21,42,28,44,34,43,39,41,37,38,31,32,24,25,16,17,45,46,47,7,8,50,48,49,51,52/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18s20;s19;s21;s22;s23;s24;s25;s27;s28;s29s33;s30;s31;s32;s34s37;s36;s38;s40;s41;s42s43;;;s45s46;d7;d8;s47;s7s45;s8s46;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;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;s50;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;29,1.7321,0;28.5,.866,0;9.5,2.5981,0;14.5,.866,0;2,-5.1962,0;37,1.7321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;30,1.7321,0;27.5,.866,0;8.5,2.5981,0;15.5,.866,0;1.5,-4.3301,0;36,1.7321,0;.5,-2.5981,0;1.5,2.5981,0;31,1.7321,0;26.5,.866,0;7.5,2.5981,0;16.5,.866,0;1,-3.4641,0;35,1.7321,0;2.5,2.5981,0;32,1.7321,0;25.5,.866,0;6.5,2.5981,0;17.5,.866,0;34,1.7321,0;3.5,2.5981,0;33,1.7321,0;24.5,.866,0;5.5,2.5981,0;18.5,.866,0;4.5,2.5981,0;23.5,.866,0;19.5,.866,0;22.5,.866,0;20.5,.866,0;21.5,.866,0;11,1.7321,0;13,1.7321,0;12,1.7321,0;10,3.4641,0;14,0,0;12,.7321,0;10,1.7321,0;14,1.7321,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;28.75,2.1651,0;28.75,.433,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;37,1.2321,0;37,2.2321,0;37.5,1.7321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;30,1.2321,0;30,2.2321,0;27.5,1.366,0;27.5,.366,0;8.5,3.0981,0;8.5,2.0981,0;15.5,.366,0;15.5,1.366,0;1.933,-4.0801,0;1.067,-4.5801,0;36,2.2321,0;36,1.2321,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;31,1.2321,0;31,2.2321,0;26.5,1.366,0;26.5,.366,0;7.5,3.0981,0;7.5,2.0981,0;16.5,.366,0;16.5,1.366,0;1.433,-3.2141,0;.567,-3.7141,0;35,2.2321,0;35,1.2321,0;2.5,2.0981,0;2.5,3.0981,0;32,1.2321,0;32,2.2321,0;25.5,1.366,0;25.5,.366,0;6.5,3.0981,0;6.5,2.0981,0;17.5,.366,0;17.5,1.366,0;34,2.2321,0;34,1.2321,0;3.5,2.0981,0;3.5,3.0981,0;33,1.2321,0;33,2.2321,0;24.5,1.366,0;24.5,.366,0;5.5,3.0981,0;5.5,2.0981,0;18.5,.366,0;18.5,1.366,0;4.5,2.0981,0;4.5,3.0981,0;23.5,1.366,0;23.5,.366,0;19.5,.366,0;19.5,1.366,0;22.5,1.366,0;22.5,.366,0;20.5,.366,0;20.5,1.366,0;21.5,1.366,0;21.5,.366,0;11,2.2321,0;11,1.2321,0;13,1.2321,0;13,2.2321,0;12,2.2321,0;11.567,.4821,0;
Duplicates	ChEBI184455
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184455.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184455.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184455.sdf