CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184946 (99635)

Formula C₄₇H₇₆O₅

MW 721.11

InChIKey LXRBEUSCWZBMKX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 128

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 127

Rotat_Bonds 39

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 12.87

logP 13.2855

PSA 72.83

MR 227.983

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.94109

PM7_Total_Energy_ev -8275.11746

PM7_Electronic_Energy_ev -107478.42651

PM7_Dipole_Debye 4.11493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.537

PM7_LUMO_Energy_ev 0.821

PM7_COSMO_Area_square_ang 746.83

PM7_COSMO_Volue_cubic_ang 1077.89

PM7_Electron_Affinity_ev -0.821

PM7_Ionization_Energy_ev 9.537

PM7_Energy_Gap_ev 10.358

PM7_Global_Hardness_ev 5.179

PM7_Global_Softness_ev 0.19308746862328635

PM7_Chemical_Potential_ev -4.358

PM7_Electronigativity_ev 4.358

PM7_Back_Donation_Energy_ev -1.29475

PM7_Electrophilicity_ev 1.8335744352191543

OPENEYE_Name [(2~{S})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxy-propyl] (13~{Z},16~{Z})-docosa-13,16-dienoate

SMILES C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCC=CCC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO

InChI 1/C47H76O5/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/h6,8,11-14,17-20,24,26,30,32,36,38,45,48H,3-5,7,9-10,15-16,21-23,25,27-29,31,33-35,37,39-44H2,1-2H3

InChI_3D 1S/C47H76O5/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/h6,8,11-14,17-20,24,26,30,32,36,38,45,48H,3-5,7,9-10,15-16,21-23,25,27-29,31,33-35,37,39-44H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,20-18-,26-24-,32-30-,38-36-/t45-/m0/s1

AuxInfo 1/0/N:20,19,33,27,37,13,34,9,29,24,15,7,11,5,26,22,12,3,16,1,30,21,35,2,38,4,40,23,42,6,44,8,43,25,41,10,39,14,36,28,31,32,45,46,47,17,18,50,48,49,51,52/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;w9;w10;w11;w12;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s12;s13s19;s14;s15;s16;s17;s18s28;s20;s29;s30;s31;s33s34;s35;s36;s38;s39;s40;s41;s42s43;;;s45s46;d17;d18;s45;s17s46;s18s47;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;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;s50;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-2.5,-.866,0;-1.634,3.0981,0;-3,-1.7321,0;-1.634,4.0981,0;-5,-1.7321,0;.0981,5.0981,0;12.9282,-7.1243,0;11.9282,-5.3923,0;-5.5,-2.5981,0;.0981,6.0981,0;13.9282,-7.1243,0;10.9282,-5.3923,0;4.9282,5,0;2.6962,7.5981,0;-4.5,-4.3301,0;16.4282,-11.4545,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-4,-1.7321,0;-.7679,4.5981,0;12.4282,-6.2583,0;-5,-3.4641,0;.9641,6.5981,0;14.4282,-7.9904,0;10.4282,-4.5263,0;5.4282,4.134,0;1.8301,7.0981,0;15.9282,-10.5884,0;14.9282,-8.8564,0;9.9282,-3.6602,0;5.9282,3.268,0;15.4282,-9.7224,0;9.4282,-2.7942,0;6.4282,2.4019,0;8.9282,-1.9282,0;6.9282,1.5359,0;8.4282,-1.0622,0;7.4282,.6699,0;7.9282,-.1961,0;3.9282,8.4641,0;4.9282,6.7321,0;4.4282,7.5981,0;3.9282,5,0;2.6962,8.5981,0;3.4282,9.3301,0;5.4282,5.866,0;3.5622,7.0981,0;.5,0,0;-.75,2.1651,0;-.25,-1.299,0;-2.25,1.299,0;-2.75,-.433,0;-1.201,2.8481,0;-2.75,-2.1651,0;-2.067,4.3481,0;-5.25,-1.299,0;.5311,4.8481,0;12.6782,-7.5574,0;12.1782,-4.9593,0;-6,-2.5981,0;-.3349,6.3481,0;14.1782,-6.6913,0;10.6782,-5.8253,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;15.9952,-11.7045,0;16.8612,-11.2045,0;16.6782,-11.8875,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.75,3.0311,0;-2.933,2.3481,0;-4,-1.2321,0;-4,-2.2321,0;-.5179,4.1651,0;-1.0179,5.0311,0;12.8612,-6.0083,0;11.9952,-6.5083,0;-4.567,-3.2141,0;-5.433,-3.7141,0;1.2141,6.1651,0;.7141,7.0311,0;13.9952,-8.2404,0;14.8612,-7.7404,0;10.8612,-4.2763,0;9.9952,-4.7763,0;4.9952,3.884,0;5.8612,4.384,0;1.5801,7.5311,0;2.0801,6.6651,0;16.3612,-10.3384,0;15.4952,-10.8384,0;14.4952,-9.1064,0;15.3612,-8.6064,0;10.3612,-3.4102,0;9.4952,-3.9102,0;5.4952,3.018,0;6.3612,3.518,0;15.8612,-9.4724,0;14.9952,-9.9724,0;9.8612,-2.5442,0;8.9952,-3.0442,0;5.9952,2.1519,0;6.8612,2.6519,0;9.3612,-1.6782,0;8.4952,-2.1782,0;6.4952,1.2859,0;7.3612,1.7859,0;8.8612,-.8122,0;7.9952,-1.3122,0;6.9952,.4199,0;7.8612,.9199,0;8.3612,.0539,0;7.4952,-.4461,0;4.3612,8.7141,0;3.4952,8.2141,0;4.4952,6.4821,0;5.3612,6.9821,0;4.8612,7.8481,0;3.6782,9.7631,0;

Duplicates ChEBI184946

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184946.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184946.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184946.sdf

Formula	C₄₇H₇₆O₅
MW	721.11
InChIKey	LXRBEUSCWZBMKX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	128
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	127
Rotat_Bonds	39
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	12.87
logP	13.2855
PSA	72.83
MR	227.983
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.94109
PM7_Total_Energy_ev	-8275.11746
PM7_Electronic_Energy_ev	-107478.42651
PM7_Dipole_Debye	4.11493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.537
PM7_LUMO_Energy_ev	0.821
PM7_COSMO_Area_square_ang	746.83
PM7_COSMO_Volue_cubic_ang	1077.89
PM7_Electron_Affinity_ev	-0.821
PM7_Ionization_Energy_ev	9.537
PM7_Energy_Gap_ev	10.358
PM7_Global_Hardness_ev	5.179
PM7_Global_Softness_ev	0.19308746862328635
PM7_Chemical_Potential_ev	-4.358
PM7_Electronigativity_ev	4.358
PM7_Back_Donation_Energy_ev	-1.29475
PM7_Electrophilicity_ev	1.8335744352191543
OPENEYE_Name	[(2~{S})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxy-propyl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO
InChI	1/C47H76O5/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/h6,8,11-14,17-20,24,26,30,32,36,38,45,48H,3-5,7,9-10,15-16,21-23,25,27-29,31,33-35,37,39-44H2,1-2H3
InChI_3D	1S/C47H76O5/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/h6,8,11-14,17-20,24,26,30,32,36,38,45,48H,3-5,7,9-10,15-16,21-23,25,27-29,31,33-35,37,39-44H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,20-18-,26-24-,32-30-,38-36-/t45-/m0/s1
AuxInfo	1/0/N:20,19,33,27,37,13,34,9,29,24,15,7,11,5,26,22,12,3,16,1,30,21,35,2,38,4,40,23,42,6,44,8,43,25,41,10,39,14,36,28,31,32,45,46,47,17,18,50,48,49,51,52/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;w9;w10;w11;w12;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s12;s13s19;s14;s15;s16;s17;s18s28;s20;s29;s30;s31;s33s34;s35;s36;s38;s39;s40;s41;s42s43;;;s45s46;d17;d18;s45;s17s46;s18s47;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;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;s50;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-2.5,-.866,0;-1.634,3.0981,0;-3,-1.7321,0;-1.634,4.0981,0;-5,-1.7321,0;.0981,5.0981,0;12.9282,-7.1243,0;11.9282,-5.3923,0;-5.5,-2.5981,0;.0981,6.0981,0;13.9282,-7.1243,0;10.9282,-5.3923,0;4.9282,5,0;2.6962,7.5981,0;-4.5,-4.3301,0;16.4282,-11.4545,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-4,-1.7321,0;-.7679,4.5981,0;12.4282,-6.2583,0;-5,-3.4641,0;.9641,6.5981,0;14.4282,-7.9904,0;10.4282,-4.5263,0;5.4282,4.134,0;1.8301,7.0981,0;15.9282,-10.5884,0;14.9282,-8.8564,0;9.9282,-3.6602,0;5.9282,3.268,0;15.4282,-9.7224,0;9.4282,-2.7942,0;6.4282,2.4019,0;8.9282,-1.9282,0;6.9282,1.5359,0;8.4282,-1.0622,0;7.4282,.6699,0;7.9282,-.1961,0;3.9282,8.4641,0;4.9282,6.7321,0;4.4282,7.5981,0;3.9282,5,0;2.6962,8.5981,0;3.4282,9.3301,0;5.4282,5.866,0;3.5622,7.0981,0;.5,0,0;-.75,2.1651,0;-.25,-1.299,0;-2.25,1.299,0;-2.75,-.433,0;-1.201,2.8481,0;-2.75,-2.1651,0;-2.067,4.3481,0;-5.25,-1.299,0;.5311,4.8481,0;12.6782,-7.5574,0;12.1782,-4.9593,0;-6,-2.5981,0;-.3349,6.3481,0;14.1782,-6.6913,0;10.6782,-5.8253,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;15.9952,-11.7045,0;16.8612,-11.2045,0;16.6782,-11.8875,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.75,3.0311,0;-2.933,2.3481,0;-4,-1.2321,0;-4,-2.2321,0;-.5179,4.1651,0;-1.0179,5.0311,0;12.8612,-6.0083,0;11.9952,-6.5083,0;-4.567,-3.2141,0;-5.433,-3.7141,0;1.2141,6.1651,0;.7141,7.0311,0;13.9952,-8.2404,0;14.8612,-7.7404,0;10.8612,-4.2763,0;9.9952,-4.7763,0;4.9952,3.884,0;5.8612,4.384,0;1.5801,7.5311,0;2.0801,6.6651,0;16.3612,-10.3384,0;15.4952,-10.8384,0;14.4952,-9.1064,0;15.3612,-8.6064,0;10.3612,-3.4102,0;9.4952,-3.9102,0;5.4952,3.018,0;6.3612,3.518,0;15.8612,-9.4724,0;14.9952,-9.9724,0;9.8612,-2.5442,0;8.9952,-3.0442,0;5.9952,2.1519,0;6.8612,2.6519,0;9.3612,-1.6782,0;8.4952,-2.1782,0;6.4952,1.2859,0;7.3612,1.7859,0;8.8612,-.8122,0;7.9952,-1.3122,0;6.9952,.4199,0;7.8612,.9199,0;8.3612,.0539,0;7.4952,-.4461,0;4.3612,8.7141,0;3.4952,8.2141,0;4.4952,6.4821,0;5.3612,6.9821,0;4.8612,7.8481,0;3.6782,9.7631,0;
Duplicates	ChEBI184946
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184946.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184946.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184946.sdf