CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178416 (94549)

Formula C₄₅H₇₆O₅

MW 697.09

InChIKey YXUJFYIEHNCMBL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 125

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 13.19

logP 12.9533

PSA 72.83

MR 219.317

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.30276

PM7_Total_Energy_ev -8030.70911

PM7_Electronic_Energy_ev -109743.01138

PM7_Dipole_Debye 3.1277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.433

PM7_LUMO_Energy_ev 0.72

PM7_COSMO_Area_square_ang 652.9

PM7_COSMO_Volue_cubic_ang 1015.48

PM7_Electron_Affinity_ev -0.72

PM7_Ionization_Energy_ev 9.433

PM7_Energy_Gap_ev 10.153

PM7_Global_Hardness_ev 5.0765

PM7_Global_Softness_ev 0.19698611247907022

PM7_Chemical_Potential_ev -4.3565

PM7_Electronigativity_ev 4.3565

PM7_Back_Donation_Energy_ev -1.269125

PM7_Electrophilicity_ev 1.869308800354575

OPENEYE_Name [(2~{R})-2-hydroxy-3-[(~{Z})-icos-11-enoyl]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)CCCCCCCCCC=CCCCCCCCC)O

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

InChI 1/C45H76O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-42-43(46)41-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24,28,30,34,36,43,46H,3-10,12,14-16,21,23,25-27,29,31-33,35,37-42H2,1-2H3

InChI_3D 1S/C45H76O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-42-43(46)41-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24,28,30,34,36,43,46H,3-10,12,14-16,21,23,25-27,29,31-33,35,37-42H2,1-2H3/b13-11-,19-17-,20-18-,24-22-,30-28-,36-34-/t43-/m1/s1

AuxInfo 1/0/N:15,16,27,28,33,34,29,38,22,39,10,35,8,30,20,23,6,11,4,12,18,2,24,1,31,17,36,3,40,5,42,19,41,7,37,9,32,21,26,25,44,43,45,14,13,48,47,46,50,49/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;s1s3;s2s4;s5s7;s6s8;s9;s10;s11;s12;s13s21;s14;s15;s16;s22;s23;s24;s26;s27s29;s28;s30;s31;s32;s34;s35s38;s36;s37;s40s41;;;s43s44;d13;d14;s45;s13s43;s14s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;s48;/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;2,3.4641,0;2,-5.1962,0;20.5,2.5981,0;20,1.7321,0;5,3.4641,0;10,1.7321,0;4.5,-9.5263,0;28.5,2.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,3.4641,0;2.5,-6.0622,0;21.5,2.5981,0;19,1.7321,0;4,3.4641,0;11,1.7321,0;4,-8.6603,0;27.5,2.5981,0;3,-6.9282,0;22.5,2.5981,0;18,1.7321,0;12,1.7321,0;3.5,-7.7942,0;26.5,2.5981,0;23.5,2.5981,0;17,1.7321,0;13,1.7321,0;25.5,2.5981,0;24.5,2.5981,0;16,1.7321,0;14,1.7321,0;15,1.7321,0;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;1.75,3.8971,0;2.25,-4.7631,0;20.25,3.0311,0;20.25,1.299,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;28.5,2.0981,0;28.5,3.0981,0;29,2.5981,0;-.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;3,2.9641,0;3,3.9641,0;2.067,-6.3122,0;2.933,-5.8122,0;21.5,2.0981,0;21.5,3.0981,0;19,2.2321,0;19,1.2321,0;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;27.5,3.0981,0;27.5,2.0981,0;2.567,-7.1782,0;3.433,-6.6782,0;22.5,2.0981,0;22.5,3.0981,0;18,2.2321,0;18,1.2321,0;12,1.2321,0;12,2.2321,0;3.933,-7.5442,0;3.067,-8.0442,0;26.5,3.0981,0;26.5,2.0981,0;23.5,2.0981,0;23.5,3.0981,0;17,2.2321,0;17,1.2321,0;13,1.2321,0;13,2.2321,0;25.5,3.0981,0;25.5,2.0981,0;24.5,2.0981,0;24.5,3.0981,0;16,2.2321,0;16,1.2321,0;14,1.2321,0;14,2.2321,0;15,2.2321,0;15,1.2321,0;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 ChEBI178416

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178416.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178416.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178416.sdf

Formula	C₄₅H₇₆O₅
MW	697.09
InChIKey	YXUJFYIEHNCMBL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	125
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	13.19
logP	12.9533
PSA	72.83
MR	219.317
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.30276
PM7_Total_Energy_ev	-8030.70911
PM7_Electronic_Energy_ev	-109743.01138
PM7_Dipole_Debye	3.1277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.433
PM7_LUMO_Energy_ev	0.72
PM7_COSMO_Area_square_ang	652.9
PM7_COSMO_Volue_cubic_ang	1015.48
PM7_Electron_Affinity_ev	-0.72
PM7_Ionization_Energy_ev	9.433
PM7_Energy_Gap_ev	10.153
PM7_Global_Hardness_ev	5.0765
PM7_Global_Softness_ev	0.19698611247907022
PM7_Chemical_Potential_ev	-4.3565
PM7_Electronigativity_ev	4.3565
PM7_Back_Donation_Energy_ev	-1.269125
PM7_Electrophilicity_ev	1.869308800354575
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[(~{Z})-icos-11-enoyl]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)CCCCCCCCCC=CCCCCCCCC)O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@H](COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC)O
InChI	1/C45H76O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-42-43(46)41-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24,28,30,34,36,43,46H,3-10,12,14-16,21,23,25-27,29,31-33,35,37-42H2,1-2H3
InChI_3D	1S/C45H76O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-42-43(46)41-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24,28,30,34,36,43,46H,3-10,12,14-16,21,23,25-27,29,31-33,35,37-42H2,1-2H3/b13-11-,19-17-,20-18-,24-22-,30-28-,36-34-/t43-/m1/s1
AuxInfo	1/0/N:15,16,27,28,33,34,29,38,22,39,10,35,8,30,20,23,6,11,4,12,18,2,24,1,31,17,36,3,40,5,42,19,41,7,37,9,32,21,26,25,44,43,45,14,13,48,47,46,50,49/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;s1s3;s2s4;s5s7;s6s8;s9;s10;s11;s12;s13s21;s14;s15;s16;s22;s23;s24;s26;s27s29;s28;s30;s31;s32;s34;s35s38;s36;s37;s40s41;;;s43s44;d13;d14;s45;s13s43;s14s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;s48;/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;2,3.4641,0;2,-5.1962,0;20.5,2.5981,0;20,1.7321,0;5,3.4641,0;10,1.7321,0;4.5,-9.5263,0;28.5,2.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,3.4641,0;2.5,-6.0622,0;21.5,2.5981,0;19,1.7321,0;4,3.4641,0;11,1.7321,0;4,-8.6603,0;27.5,2.5981,0;3,-6.9282,0;22.5,2.5981,0;18,1.7321,0;12,1.7321,0;3.5,-7.7942,0;26.5,2.5981,0;23.5,2.5981,0;17,1.7321,0;13,1.7321,0;25.5,2.5981,0;24.5,2.5981,0;16,1.7321,0;14,1.7321,0;15,1.7321,0;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;1.75,3.8971,0;2.25,-4.7631,0;20.25,3.0311,0;20.25,1.299,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;28.5,2.0981,0;28.5,3.0981,0;29,2.5981,0;-.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;3,2.9641,0;3,3.9641,0;2.067,-6.3122,0;2.933,-5.8122,0;21.5,2.0981,0;21.5,3.0981,0;19,2.2321,0;19,1.2321,0;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;27.5,3.0981,0;27.5,2.0981,0;2.567,-7.1782,0;3.433,-6.6782,0;22.5,2.0981,0;22.5,3.0981,0;18,2.2321,0;18,1.2321,0;12,1.2321,0;12,2.2321,0;3.933,-7.5442,0;3.067,-8.0442,0;26.5,3.0981,0;26.5,2.0981,0;23.5,2.0981,0;23.5,3.0981,0;17,2.2321,0;17,1.2321,0;13,1.2321,0;13,2.2321,0;25.5,3.0981,0;25.5,2.0981,0;24.5,2.0981,0;24.5,3.0981,0;16,2.2321,0;16,1.2321,0;14,1.2321,0;14,2.2321,0;15,2.2321,0;15,1.2321,0;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	ChEBI178416
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178416.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178416.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178416.sdf