CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185071 (99737)

Formula C₄₁H₇₆O₅

MW 649.05

InChIKey ZBRJOYLFTOCUAC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 122

Number_Heavy_Atoms 46

Number_Rings 0

Number_Bonds 121

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 14.24

logP 12.2889

PSA 72.83

MR 201.985

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -362.08002

PM7_Total_Energy_ev -7542.01887

PM7_Electronic_Energy_ev -92934.98019

PM7_Dipole_Debye 2.99191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.601

PM7_LUMO_Energy_ev 0.753

PM7_COSMO_Area_square_ang 692.53

PM7_COSMO_Volue_cubic_ang 1003.5

PM7_Electron_Affinity_ev -0.753

PM7_Ionization_Energy_ev 9.601

PM7_Energy_Gap_ev 10.354

PM7_Global_Hardness_ev 5.177

PM7_Global_Softness_ev 0.19316206297083252

PM7_Chemical_Potential_ev -4.424

PM7_Electronigativity_ev 4.424

PM7_Back_Donation_Energy_ev -1.29425

PM7_Electrophilicity_ev 1.8902623140815145

OPENEYE_Name [(2~{R})-3-hexadecanoyloxy-2-hydroxy-propyl] (13~{Z},16~{Z})-docosa-13,16-dienoate

SMILES C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)O

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

InChI 1/C41H76O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(44)46-38-39(42)37-45-40(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13,17-18,39,42H,3-10,12,14-16,19-38H2,1-2H3

InChI_3D 1S/C41H76O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(44)46-38-39(42)37-45-40(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13,17-18,39,42H,3-10,12,14-16,19-38H2,1-2H3/b13-11-,18-17-/t39-/m1/s1

AuxInfo 1/0/N:7,8,14,15,20,21,16,25,10,29,3,33,1,36,9,38,2,4,11,17,22,26,37,30,35,34,32,31,28,27,24,23,19,18,13,12,40,39,41,6,5,44,43,42,46,45/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30s31;s32;s33;s35;s36s37;;;s39s40;d5;d6;s41;s5s39;s6s40;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;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;s44;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;11.5,2.5981,0;16.5,4.3301,0;2,-5.1962,0;31.5,4.3301,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;10.5,2.5981,0;17.5,4.3301,0;1.5,-4.3301,0;30.5,4.3301,0;.5,-2.5981,0;1.5,2.5981,0;9.5,2.5981,0;18.5,4.3301,0;1,-3.4641,0;29.5,4.3301,0;2.5,2.5981,0;8.5,2.5981,0;19.5,4.3301,0;28.5,4.3301,0;3.5,2.5981,0;7.5,2.5981,0;20.5,4.3301,0;27.5,4.3301,0;4.5,2.5981,0;6.5,2.5981,0;21.5,4.3301,0;26.5,4.3301,0;5.5,2.5981,0;22.5,4.3301,0;25.5,4.3301,0;23.5,4.3301,0;24.5,4.3301,0;13,3.4641,0;15,3.4641,0;14,3.4641,0;12,1.732,0;16,5.1961,0;14,4.4641,0;12,3.4641,0;16,3.4641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;31.5,4.8301,0;31.5,3.8301,0;32,4.3301,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,3.0981,0;.5,2.0981,0;10.5,2.0981,0;10.5,3.0981,0;17.5,4.8301,0;17.5,3.8301,0;1.933,-4.0801,0;1.067,-4.5801,0;30.5,3.8301,0;30.5,4.8301,0;.067,-2.8481,0;.933,-2.3481,0;1.5,3.0981,0;1.5,2.0981,0;9.5,2.0981,0;9.5,3.0981,0;18.5,4.8301,0;18.5,3.8301,0;1.433,-3.2141,0;.567,-3.7141,0;29.5,3.8301,0;29.5,4.8301,0;2.5,3.0981,0;2.5,2.0981,0;8.5,2.0981,0;8.5,3.0981,0;19.5,4.8301,0;19.5,3.8301,0;28.5,3.8301,0;28.5,4.8301,0;3.5,3.0981,0;3.5,2.0981,0;7.5,2.0981,0;7.5,3.0981,0;20.5,4.8301,0;20.5,3.8301,0;27.5,3.8301,0;27.5,4.8301,0;4.5,3.0981,0;4.5,2.0981,0;6.5,2.0981,0;6.5,3.0981,0;21.5,4.8301,0;21.5,3.8301,0;26.5,3.8301,0;26.5,4.8301,0;5.5,3.0981,0;5.5,2.0981,0;22.5,4.8301,0;22.5,3.8301,0;25.5,3.8301,0;25.5,4.8301,0;23.5,4.8301,0;23.5,3.8301,0;24.5,3.8301,0;24.5,4.8301,0;13,2.9641,0;13,3.9641,0;15,3.9641,0;15,2.9641,0;14,2.9641,0;13.567,4.7141,0;

Duplicates ChEBI185071

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185071.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185071.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185071.sdf

Formula	C₄₁H₇₆O₅
MW	649.05
InChIKey	ZBRJOYLFTOCUAC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	122
Number_Heavy_Atoms	46
Number_Rings	0
Number_Bonds	121
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	14.24
logP	12.2889
PSA	72.83
MR	201.985
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-362.08002
PM7_Total_Energy_ev	-7542.01887
PM7_Electronic_Energy_ev	-92934.98019
PM7_Dipole_Debye	2.99191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.601
PM7_LUMO_Energy_ev	0.753
PM7_COSMO_Area_square_ang	692.53
PM7_COSMO_Volue_cubic_ang	1003.5
PM7_Electron_Affinity_ev	-0.753
PM7_Ionization_Energy_ev	9.601
PM7_Energy_Gap_ev	10.354
PM7_Global_Hardness_ev	5.177
PM7_Global_Softness_ev	0.19316206297083252
PM7_Chemical_Potential_ev	-4.424
PM7_Electronigativity_ev	4.424
PM7_Back_Donation_Energy_ev	-1.29425
PM7_Electrophilicity_ev	1.8902623140815145
OPENEYE_Name	[(2~{R})-3-hexadecanoyloxy-2-hydroxy-propyl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILES	C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC)O
InChI	1/C41H76O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(44)46-38-39(42)37-45-40(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13,17-18,39,42H,3-10,12,14-16,19-38H2,1-2H3
InChI_3D	1S/C41H76O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(44)46-38-39(42)37-45-40(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13,17-18,39,42H,3-10,12,14-16,19-38H2,1-2H3/b13-11-,18-17-/t39-/m1/s1
AuxInfo	1/0/N:7,8,14,15,20,21,16,25,10,29,3,33,1,36,9,38,2,4,11,17,22,26,37,30,35,34,32,31,28,27,24,23,19,18,13,12,40,39,41,6,5,44,43,42,46,45/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30s31;s32;s33;s35;s36s37;;;s39s40;d5;d6;s41;s5s39;s6s40;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;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;s44;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;11.5,2.5981,0;16.5,4.3301,0;2,-5.1962,0;31.5,4.3301,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;10.5,2.5981,0;17.5,4.3301,0;1.5,-4.3301,0;30.5,4.3301,0;.5,-2.5981,0;1.5,2.5981,0;9.5,2.5981,0;18.5,4.3301,0;1,-3.4641,0;29.5,4.3301,0;2.5,2.5981,0;8.5,2.5981,0;19.5,4.3301,0;28.5,4.3301,0;3.5,2.5981,0;7.5,2.5981,0;20.5,4.3301,0;27.5,4.3301,0;4.5,2.5981,0;6.5,2.5981,0;21.5,4.3301,0;26.5,4.3301,0;5.5,2.5981,0;22.5,4.3301,0;25.5,4.3301,0;23.5,4.3301,0;24.5,4.3301,0;13,3.4641,0;15,3.4641,0;14,3.4641,0;12,1.732,0;16,5.1961,0;14,4.4641,0;12,3.4641,0;16,3.4641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;31.5,4.8301,0;31.5,3.8301,0;32,4.3301,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,3.0981,0;.5,2.0981,0;10.5,2.0981,0;10.5,3.0981,0;17.5,4.8301,0;17.5,3.8301,0;1.933,-4.0801,0;1.067,-4.5801,0;30.5,3.8301,0;30.5,4.8301,0;.067,-2.8481,0;.933,-2.3481,0;1.5,3.0981,0;1.5,2.0981,0;9.5,2.0981,0;9.5,3.0981,0;18.5,4.8301,0;18.5,3.8301,0;1.433,-3.2141,0;.567,-3.7141,0;29.5,3.8301,0;29.5,4.8301,0;2.5,3.0981,0;2.5,2.0981,0;8.5,2.0981,0;8.5,3.0981,0;19.5,4.8301,0;19.5,3.8301,0;28.5,3.8301,0;28.5,4.8301,0;3.5,3.0981,0;3.5,2.0981,0;7.5,2.0981,0;7.5,3.0981,0;20.5,4.8301,0;20.5,3.8301,0;27.5,3.8301,0;27.5,4.8301,0;4.5,3.0981,0;4.5,2.0981,0;6.5,2.0981,0;6.5,3.0981,0;21.5,4.8301,0;21.5,3.8301,0;26.5,3.8301,0;26.5,4.8301,0;5.5,3.0981,0;5.5,2.0981,0;22.5,4.8301,0;22.5,3.8301,0;25.5,3.8301,0;25.5,4.8301,0;23.5,4.8301,0;23.5,3.8301,0;24.5,3.8301,0;24.5,4.8301,0;13,2.9641,0;13,3.9641,0;15,3.9641,0;15,2.9641,0;14,2.9641,0;13.567,4.7141,0;
Duplicates	ChEBI185071
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185071.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185071.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185071.sdf