CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178731 (94829)

Formula C₄₄H₇₂O₅

MW 681.05

InChIKey ZSFBNUHCUWXXAN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 121

Number_Heavy_Atoms 49

Number_Rings 0

Number_Bonds 120

Rotat_Bonds 37

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 12.05

logP 12.3392

PSA 72.83

MR 214.036

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.56872

PM7_Total_Energy_ev -7853.0657

PM7_Electronic_Energy_ev -104401.47793

PM7_Dipole_Debye 2.48319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.543

PM7_LUMO_Energy_ev 0.706

PM7_COSMO_Area_square_ang 650.45

PM7_COSMO_Volue_cubic_ang 999.92

PM7_Electron_Affinity_ev -0.706

PM7_Ionization_Energy_ev 9.543

PM7_Energy_Gap_ev 10.249

PM7_Global_Hardness_ev 5.1245

PM7_Global_Softness_ev 0.19514098936481608

PM7_Chemical_Potential_ev -4.4185

PM7_Electronigativity_ev 4.4185

PM7_Back_Donation_Energy_ev -1.281125

PM7_Electrophilicity_ev 1.9048826470875206

OPENEYE_Name [(2~{R})-2-hydroxy-3-[(9~{Z},12~{Z})-nonadeca-9,12-dienoyl]oxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoate

SMILES C(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCCC)O

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

InChI 1/C44H72O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-44(47)49-41-42(45)40-48-43(46)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19-20,22-24,27,29,33,35,42,45H,3-10,12,15,18,21,25-26,28,30-32,34,36-41H2,1-2H3

InChI_3D 1S/C44H72O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-44(47)49-41-42(45)40-48-43(46)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19-20,22-24,27,29,33,35,42,45H,3-10,12,15,18,21,25-26,28,30-32,34,36-41H2,1-2H3/b13-11-,16-14-,19-17-,23-22-,24-20-,29-27-,35-33-/t42-/m1/s1

AuxInfo 1/0/N:17,18,30,31,36,37,32,38,25,33,12,26,8,13,22,9,6,23,4,10,20,2,1,14,19,27,3,34,5,39,21,41,7,40,11,35,24,29,28,43,42,44,16,15,47,46,45,49,48/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;w7;w8;w9;w10;;;;;s1s3;s2s4;s5s7;s6s8;s9s10;s11;s12;s13;s14;s15s24;s16;s17;s18;s25;s26;s27;s29;s30s32;s31;s33s37;s34;s35;s39s40;;;s42s43;d15;d16;s44;s15s42;s16s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;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;s47;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;1.5,2.5981,0;1,-5.1962,0;20.5,2.5981,0;18.5,2.5981,0;2,3.4641,0;2,-5.1962,0;21,3.4641,0;18,1.7321,0;5,3.4641,0;10,1.7321,0;4.5,-9.5263,0;27,3.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;19.5,2.5981,0;3,3.4641,0;2.5,-6.0622,0;22,3.4641,0;17,1.7321,0;4,3.4641,0;11,1.7321,0;4,-8.6603,0;26,3.4641,0;3,-6.9282,0;23,3.4641,0;16,1.7321,0;12,1.7321,0;3.5,-7.7942,0;25,3.4641,0;24,3.4641,0;15,1.7321,0;13,1.7321,0;14,1.7321,0;6.5,2.5981,0;8.5,2.5981,0;7.5,2.5981,0;5.5,4.3301,0;9.5,.866,0;7.5,1.5981,0;5.5,2.5981,0;9.5,2.5981,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;1.75,2.1651,0;.75,-5.6292,0;20.75,2.1651,0;18.25,3.0311,0;1.75,3.8971,0;2.25,-4.7631,0;20.75,3.8971,0;18.25,1.299,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;27,2.9641,0;27,3.9641,0;27.5,3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.067,-4.5801,0;.933,-4.0801,0;19.5,3.0981,0;19.5,2.0981,0;3,2.9641,0;3,3.9641,0;2.067,-6.3122,0;2.933,-5.8122,0;22,2.9641,0;22,3.9641,0;17,2.2321,0;17,1.2321,0;4,3.9641,0;4,2.9641,0;11,1.2321,0;11,2.2321,0;4.433,-8.4103,0;3.567,-8.9103,0;26,3.9641,0;26,2.9641,0;2.567,-7.1782,0;3.433,-6.6782,0;23,2.9641,0;23,3.9641,0;16,2.2321,0;16,1.2321,0;12,1.2321,0;12,2.2321,0;3.933,-7.5442,0;3.067,-8.0442,0;25,3.9641,0;25,2.9641,0;24,2.9641,0;24,3.9641,0;15,2.2321,0;15,1.2321,0;13,1.2321,0;13,2.2321,0;14,2.2321,0;14,1.2321,0;6.5,3.0981,0;6.5,2.0981,0;8.5,2.0981,0;8.5,3.0981,0;7.5,3.0981,0;7.067,1.3481,0;

Duplicates ChEBI178731

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178731.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178731.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178731.sdf

Formula	C₄₄H₇₂O₅
MW	681.05
InChIKey	ZSFBNUHCUWXXAN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	121
Number_Heavy_Atoms	49
Number_Rings	0
Number_Bonds	120
Rotat_Bonds	37
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	12.05
logP	12.3392
PSA	72.83
MR	214.036
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.56872
PM7_Total_Energy_ev	-7853.0657
PM7_Electronic_Energy_ev	-104401.47793
PM7_Dipole_Debye	2.48319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.543
PM7_LUMO_Energy_ev	0.706
PM7_COSMO_Area_square_ang	650.45
PM7_COSMO_Volue_cubic_ang	999.92
PM7_Electron_Affinity_ev	-0.706
PM7_Ionization_Energy_ev	9.543
PM7_Energy_Gap_ev	10.249
PM7_Global_Hardness_ev	5.1245
PM7_Global_Softness_ev	0.19514098936481608
PM7_Chemical_Potential_ev	-4.4185
PM7_Electronigativity_ev	4.4185
PM7_Back_Donation_Energy_ev	-1.281125
PM7_Electrophilicity_ev	1.9048826470875206
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[(9~{Z},12~{Z})-nonadeca-9,12-dienoyl]oxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoate
SMILES	C(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCCC)O
Canonical_SMILES	CCCCCC/C=CC/C=CCCCCCCCC(=O)OC[C@H](COC(=O)CC/C=CC/C=C/C/C=CC/C=CC/C=CCCCCC)O
InChI	1/C44H72O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-44(47)49-41-42(45)40-48-43(46)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19-20,22-24,27,29,33,35,42,45H,3-10,12,15,18,21,25-26,28,30-32,34,36-41H2,1-2H3
InChI_3D	1S/C44H72O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-44(47)49-41-42(45)40-48-43(46)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19-20,22-24,27,29,33,35,42,45H,3-10,12,15,18,21,25-26,28,30-32,34,36-41H2,1-2H3/b13-11-,16-14-,19-17-,23-22-,24-20-,29-27-,35-33-/t42-/m1/s1
AuxInfo	1/0/N:17,18,30,31,36,37,32,38,25,33,12,26,8,13,22,9,6,23,4,10,20,2,1,14,19,27,3,34,5,39,21,41,7,40,11,35,24,29,28,43,42,44,16,15,47,46,45,49,48/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;w7;w8;w9;w10;;;;;s1s3;s2s4;s5s7;s6s8;s9s10;s11;s12;s13;s14;s15s24;s16;s17;s18;s25;s26;s27;s29;s30s32;s31;s33s37;s34;s35;s39s40;;;s42s43;d15;d16;s44;s15s42;s16s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;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;s47;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;1.5,2.5981,0;1,-5.1962,0;20.5,2.5981,0;18.5,2.5981,0;2,3.4641,0;2,-5.1962,0;21,3.4641,0;18,1.7321,0;5,3.4641,0;10,1.7321,0;4.5,-9.5263,0;27,3.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;19.5,2.5981,0;3,3.4641,0;2.5,-6.0622,0;22,3.4641,0;17,1.7321,0;4,3.4641,0;11,1.7321,0;4,-8.6603,0;26,3.4641,0;3,-6.9282,0;23,3.4641,0;16,1.7321,0;12,1.7321,0;3.5,-7.7942,0;25,3.4641,0;24,3.4641,0;15,1.7321,0;13,1.7321,0;14,1.7321,0;6.5,2.5981,0;8.5,2.5981,0;7.5,2.5981,0;5.5,4.3301,0;9.5,.866,0;7.5,1.5981,0;5.5,2.5981,0;9.5,2.5981,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;1.75,2.1651,0;.75,-5.6292,0;20.75,2.1651,0;18.25,3.0311,0;1.75,3.8971,0;2.25,-4.7631,0;20.75,3.8971,0;18.25,1.299,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;27,2.9641,0;27,3.9641,0;27.5,3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.067,-4.5801,0;.933,-4.0801,0;19.5,3.0981,0;19.5,2.0981,0;3,2.9641,0;3,3.9641,0;2.067,-6.3122,0;2.933,-5.8122,0;22,2.9641,0;22,3.9641,0;17,2.2321,0;17,1.2321,0;4,3.9641,0;4,2.9641,0;11,1.2321,0;11,2.2321,0;4.433,-8.4103,0;3.567,-8.9103,0;26,3.9641,0;26,2.9641,0;2.567,-7.1782,0;3.433,-6.6782,0;23,2.9641,0;23,3.9641,0;16,2.2321,0;16,1.2321,0;12,1.2321,0;12,2.2321,0;3.933,-7.5442,0;3.067,-8.0442,0;25,3.9641,0;25,2.9641,0;24,2.9641,0;24,3.9641,0;15,2.2321,0;15,1.2321,0;13,1.2321,0;13,2.2321,0;14,2.2321,0;14,1.2321,0;6.5,3.0981,0;6.5,2.0981,0;8.5,2.0981,0;8.5,3.0981,0;7.5,3.0981,0;7.067,1.3481,0;
Duplicates	ChEBI178731
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178731.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178731.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178731.sdf