CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185406 (100037)

Formula C₄₇H₈₆O₅

MW 731.19

InChIKey FYQVTZZMQMJNHB-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 21

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 -365.85947

PM7_Total_Energy_ev -8413.94244

PM7_Electronic_Energy_ev -107730.65044

PM7_Dipole_Debye 1.89565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.549

PM7_LUMO_Energy_ev 0.963

PM7_COSMO_Area_square_ang 796.41

PM7_COSMO_Volue_cubic_ang 1122.88

PM7_Electron_Affinity_ev -0.963

PM7_Ionization_Energy_ev 9.549

PM7_Energy_Gap_ev 10.512

PM7_Global_Hardness_ev 5.256

PM7_Global_Softness_ev 0.1902587519025875

PM7_Chemical_Potential_ev -4.293

PM7_Electronigativity_ev 4.293

PM7_Back_Donation_Energy_ev -1.314

PM7_Electrophilicity_ev 1.7532200342465754

OPENEYE_Name [(2~{S})-2-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-3-hydroxy-propyl] (~{Z})-docos-13-enoate

SMILES C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCC=CCCCCCCCC

Canonical_SMILES CCCCCCCC/C=CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC)CO

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

InChI_3D 1S/C47H86O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/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:10,9,19,18,27,26,33,20,35,12,29,3,22,1,14,11,5,2,6,4,15,13,23,21,30,28,36,34,40,39,44,43,41,42,37,38,31,32,24,25,16,17,45,46,47,7,8,50,48,49,51,52/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;s34;s36;s37;s38;s39s42;s40s41;;;s45s46;d7;d8;s45;s7s46;s8s47;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;-2,1.7321,0;4.9904,21.3564,0;4.9904,20.3564,0;-5.4019,14.3564,0;-8,12.1244,0;2,-5.1962,0;11.9186,25.3564,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;5.8564,21.8564,0;4.1243,19.8564,0;-4.5359,14.8564,0;-7.5,11.2583,0;1.5,-4.3301,0;11.0525,24.8564,0;.5,-2.5981,0;-3,3.4641,0;6.7224,22.3564,0;3.2583,19.3564,0;-3.6699,15.3564,0;-7,10.3923,0;1,-3.4641,0;10.1865,24.3564,0;-3.5,4.3301,0;7.5884,22.8564,0;2.3923,18.8564,0;-2.8039,15.8564,0;-6.5,9.5263,0;9.3205,23.8564,0;-4,5.1962,0;8.4545,23.3564,0;1.5263,18.3564,0;-1.9378,16.3564,0;-6,8.6603,0;-4.5,6.0622,0;.6602,17.8564,0;-1.0718,16.8564,0;-5.5,7.7942,0;-5,6.9282,0;-.2058,17.3564,0;-8.866,13.3564,0;-7.134,14.3564,0;-8,13.8564,0;-5.4019,13.3564,0;-9,12.1244,0;-9.7321,12.8564,0;-6.268,14.8564,0;-7.5,12.9904,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;4.5574,21.6064,0;5.4234,20.1064,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;12.1686,24.9234,0;11.6686,25.7894,0;12.3516,25.6064,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;6.1064,21.4234,0;5.6064,22.2894,0;3.8743,20.2894,0;4.3743,19.4234,0;-4.2859,14.4234,0;-4.7859,15.2894,0;-7.933,11.0083,0;-7.067,11.5083,0;1.933,-4.0801,0;1.067,-4.5801,0;10.8025,25.2894,0;11.3025,24.4234,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;6.9724,21.9234,0;6.4724,22.7894,0;3.0083,19.7894,0;3.5083,18.9234,0;-3.4199,14.9234,0;-3.9199,15.7894,0;-7.433,10.1423,0;-6.567,10.6423,0;1.433,-3.2141,0;.567,-3.7141,0;9.9365,24.7894,0;10.4365,23.9234,0;-3.067,4.5801,0;-3.933,4.0801,0;7.8384,22.4234,0;7.3384,23.2894,0;2.1423,19.2894,0;2.6423,18.4234,0;-2.5539,15.4234,0;-3.0539,16.2894,0;-6.933,9.2763,0;-6.067,9.7763,0;9.0705,24.2894,0;9.5705,23.4234,0;-3.567,5.4462,0;-4.433,4.9462,0;8.7045,22.9234,0;8.2045,23.7894,0;1.2763,18.7894,0;1.7763,17.9234,0;-1.6878,15.9234,0;-2.1878,16.7894,0;-6.433,8.4103,0;-5.567,8.9103,0;-4.067,6.3122,0;-4.933,5.8122,0;.4102,18.2894,0;.9102,17.4234,0;-.8218,16.4234,0;-1.3218,17.2894,0;-5.933,7.5442,0;-5.067,8.0442,0;-4.567,7.1782,0;-5.433,6.6782,0;-.4558,17.7894,0;.0442,16.9234,0;-9.116,13.7894,0;-8.616,12.9234,0;-6.884,13.9234,0;-7.384,14.7894,0;-8.25,14.2894,0;-10.1651,13.1064,0;

Duplicates ChEBI185406

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185406.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185406.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185406.sdf

Formula	C₄₇H₈₆O₅
MW	731.19
InChIKey	FYQVTZZMQMJNHB-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	21
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	-365.85947
PM7_Total_Energy_ev	-8413.94244
PM7_Electronic_Energy_ev	-107730.65044
PM7_Dipole_Debye	1.89565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.549
PM7_LUMO_Energy_ev	0.963
PM7_COSMO_Area_square_ang	796.41
PM7_COSMO_Volue_cubic_ang	1122.88
PM7_Electron_Affinity_ev	-0.963
PM7_Ionization_Energy_ev	9.549
PM7_Energy_Gap_ev	10.512
PM7_Global_Hardness_ev	5.256
PM7_Global_Softness_ev	0.1902587519025875
PM7_Chemical_Potential_ev	-4.293
PM7_Electronigativity_ev	4.293
PM7_Back_Donation_Energy_ev	-1.314
PM7_Electrophilicity_ev	1.7532200342465754
OPENEYE_Name	[(2~{S})-2-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-3-hydroxy-propyl] (~{Z})-docos-13-enoate
SMILES	C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCC=CCCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC)CO
InChI	1/C47H86O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,45,48H,3-11,13,15-16,21-44H2,1-2H3
InChI_3D	1S/C47H86O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/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:10,9,19,18,27,26,33,20,35,12,29,3,22,1,14,11,5,2,6,4,15,13,23,21,30,28,36,34,40,39,44,43,41,42,37,38,31,32,24,25,16,17,45,46,47,7,8,50,48,49,51,52/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;s34;s36;s37;s38;s39s42;s40s41;;;s45s46;d7;d8;s45;s7s46;s8s47;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;-2,1.7321,0;4.9904,21.3564,0;4.9904,20.3564,0;-5.4019,14.3564,0;-8,12.1244,0;2,-5.1962,0;11.9186,25.3564,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;5.8564,21.8564,0;4.1243,19.8564,0;-4.5359,14.8564,0;-7.5,11.2583,0;1.5,-4.3301,0;11.0525,24.8564,0;.5,-2.5981,0;-3,3.4641,0;6.7224,22.3564,0;3.2583,19.3564,0;-3.6699,15.3564,0;-7,10.3923,0;1,-3.4641,0;10.1865,24.3564,0;-3.5,4.3301,0;7.5884,22.8564,0;2.3923,18.8564,0;-2.8039,15.8564,0;-6.5,9.5263,0;9.3205,23.8564,0;-4,5.1962,0;8.4545,23.3564,0;1.5263,18.3564,0;-1.9378,16.3564,0;-6,8.6603,0;-4.5,6.0622,0;.6602,17.8564,0;-1.0718,16.8564,0;-5.5,7.7942,0;-5,6.9282,0;-.2058,17.3564,0;-8.866,13.3564,0;-7.134,14.3564,0;-8,13.8564,0;-5.4019,13.3564,0;-9,12.1244,0;-9.7321,12.8564,0;-6.268,14.8564,0;-7.5,12.9904,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;4.5574,21.6064,0;5.4234,20.1064,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;12.1686,24.9234,0;11.6686,25.7894,0;12.3516,25.6064,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;6.1064,21.4234,0;5.6064,22.2894,0;3.8743,20.2894,0;4.3743,19.4234,0;-4.2859,14.4234,0;-4.7859,15.2894,0;-7.933,11.0083,0;-7.067,11.5083,0;1.933,-4.0801,0;1.067,-4.5801,0;10.8025,25.2894,0;11.3025,24.4234,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;6.9724,21.9234,0;6.4724,22.7894,0;3.0083,19.7894,0;3.5083,18.9234,0;-3.4199,14.9234,0;-3.9199,15.7894,0;-7.433,10.1423,0;-6.567,10.6423,0;1.433,-3.2141,0;.567,-3.7141,0;9.9365,24.7894,0;10.4365,23.9234,0;-3.067,4.5801,0;-3.933,4.0801,0;7.8384,22.4234,0;7.3384,23.2894,0;2.1423,19.2894,0;2.6423,18.4234,0;-2.5539,15.4234,0;-3.0539,16.2894,0;-6.933,9.2763,0;-6.067,9.7763,0;9.0705,24.2894,0;9.5705,23.4234,0;-3.567,5.4462,0;-4.433,4.9462,0;8.7045,22.9234,0;8.2045,23.7894,0;1.2763,18.7894,0;1.7763,17.9234,0;-1.6878,15.9234,0;-2.1878,16.7894,0;-6.433,8.4103,0;-5.567,8.9103,0;-4.067,6.3122,0;-4.933,5.8122,0;.4102,18.2894,0;.9102,17.4234,0;-.8218,16.4234,0;-1.3218,17.2894,0;-5.933,7.5442,0;-5.067,8.0442,0;-4.567,7.1782,0;-5.433,6.6782,0;-.4558,17.7894,0;.0442,16.9234,0;-9.116,13.7894,0;-8.616,12.9234,0;-6.884,13.9234,0;-7.384,14.7894,0;-8.25,14.2894,0;-10.1651,13.1064,0;
Duplicates	ChEBI185406
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185406.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185406.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185406.sdf