CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184811 (99504)

Formula C₄₄H₈₀O₅

MW 689.11

InChIKey ZRHLLYXUUATGHJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 129

Number_Heavy_Atoms 49

Number_Rings 0

Number_Bonds 128

Rotat_Bonds 41

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 14.66

logP 13.2352

PSA 72.83

MR 215.932

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -355.76981

PM7_Total_Energy_ev -7964.17977

PM7_Electronic_Energy_ev -103905.67432

PM7_Dipole_Debye 1.73785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.622

PM7_LUMO_Energy_ev 0.79

PM7_COSMO_Area_square_ang 707.19

PM7_COSMO_Volue_cubic_ang 1054.74

PM7_Electron_Affinity_ev -0.79

PM7_Ionization_Energy_ev 9.622

PM7_Energy_Gap_ev 10.412

PM7_Global_Hardness_ev 5.206

PM7_Global_Softness_ev 0.1920860545524395

PM7_Chemical_Potential_ev -4.416

PM7_Electronigativity_ev 4.416

PM7_Back_Donation_Energy_ev -1.3015

PM7_Electrophilicity_ev 1.8729404533230887

OPENEYE_Name [(2~{R})-2-hydroxy-3-[(9~{Z},12~{Z})-nonadeca-9,12-dienoyl]oxy-propyl] (~{Z})-docos-13-enoate

SMILES C(=CCCCCCC)CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)O

Canonical_SMILES CCCCCCCC/C=CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=CC/C=CCCCCCC)O

InChI 1/C44H80O5/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/h14,16-17,19-20,24,42,45H,3-13,15,18,21-23,25-41H2,1-2H3

InChI_3D 1S/C44H80O5/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/h14,16-17,19-20,24,42,45H,3-13,15,18,21-23,25-41H2,1-2H3/b16-14-,19-17-,24-20-/t42-/m0/s1

AuxInfo 1/0/N:10,9,19,18,27,26,34,28,36,20,30,12,22,3,14,1,5,11,6,2,15,23,31,4,37,13,39,21,41,29,40,35,38,32,33,24,25,16,17,42,43,44,7,8,47,45,46,48,49/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20s26;s21;s22;s23;s24;s25;s27;s29s32;s30s34;s31;s33;s37;s38;s39s40;;;s42s43;d7;d8;s44;s7s42;s8s43;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;s47;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;25,3.4641,0;24.5,4.3301,0;7.5,2.5981,0;12.5,4.3301,0;-6.5,-.866,0;33,3.4641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;26,3.4641,0;23.5,4.3301,0;6.5,2.5981,0;13.5,4.3301,0;-5.5,-.866,0;32,3.4641,0;-2.5,-.866,0;1.5,2.5981,0;27,3.4641,0;22.5,4.3301,0;5.5,2.5981,0;14.5,4.3301,0;-4.5,-.866,0;31,3.4641,0;-3.5,-.866,0;2.5,2.5981,0;28,3.4641,0;21.5,4.3301,0;4.5,2.5981,0;15.5,4.3301,0;30,3.4641,0;3.5,2.5981,0;29,3.4641,0;20.5,4.3301,0;16.5,4.3301,0;19.5,4.3301,0;17.5,4.3301,0;18.5,4.3301,0;9,3.4641,0;11,3.4641,0;10,3.4641,0;8,1.7321,0;12,5.1962,0;10,4.4641,0;8,3.4641,0;12,3.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;24.75,3.0311,0;24.75,4.7631,0;-6.5,-.366,0;-6.5,-1.366,0;-7,-.866,0;33,3.9641,0;33,2.9641,0;33.5,3.4641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;26,3.9641,0;26,2.9641,0;23.5,3.8301,0;23.5,4.8301,0;6.5,3.0981,0;6.5,2.0981,0;13.5,4.8301,0;13.5,3.8301,0;-5.5,-1.366,0;-5.5,-.366,0;32,2.9641,0;32,3.9641,0;-2.5,-.366,0;-2.5,-1.366,0;1.5,2.0981,0;1.5,3.0981,0;27,3.9641,0;27,2.9641,0;22.5,3.8301,0;22.5,4.8301,0;5.5,3.0981,0;5.5,2.0981,0;14.5,4.8301,0;14.5,3.8301,0;-4.5,-1.366,0;-4.5,-.366,0;31,2.9641,0;31,3.9641,0;-3.5,-.366,0;-3.5,-1.366,0;2.5,2.0981,0;2.5,3.0981,0;28,3.9641,0;28,2.9641,0;21.5,3.8301,0;21.5,4.8301,0;4.5,3.0981,0;4.5,2.0981,0;15.5,4.8301,0;15.5,3.8301,0;30,2.9641,0;30,3.9641,0;3.5,2.0981,0;3.5,3.0981,0;29,3.9641,0;29,2.9641,0;20.5,3.8301,0;20.5,4.8301,0;16.5,4.8301,0;16.5,3.8301,0;19.5,3.8301,0;19.5,4.8301,0;17.5,4.8301,0;17.5,3.8301,0;18.5,3.8301,0;18.5,4.8301,0;9,2.9641,0;9,3.9641,0;11,3.9641,0;11,2.9641,0;10,2.9641,0;9.567,4.7141,0;

Duplicates ChEBI184811

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184811.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184811.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184811.sdf

Formula	C₄₄H₈₀O₅
MW	689.11
InChIKey	ZRHLLYXUUATGHJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	129
Number_Heavy_Atoms	49
Number_Rings	0
Number_Bonds	128
Rotat_Bonds	41
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	14.66
logP	13.2352
PSA	72.83
MR	215.932
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-355.76981
PM7_Total_Energy_ev	-7964.17977
PM7_Electronic_Energy_ev	-103905.67432
PM7_Dipole_Debye	1.73785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.622
PM7_LUMO_Energy_ev	0.79
PM7_COSMO_Area_square_ang	707.19
PM7_COSMO_Volue_cubic_ang	1054.74
PM7_Electron_Affinity_ev	-0.79
PM7_Ionization_Energy_ev	9.622
PM7_Energy_Gap_ev	10.412
PM7_Global_Hardness_ev	5.206
PM7_Global_Softness_ev	0.1920860545524395
PM7_Chemical_Potential_ev	-4.416
PM7_Electronigativity_ev	4.416
PM7_Back_Donation_Energy_ev	-1.3015
PM7_Electrophilicity_ev	1.8729404533230887
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[(9~{Z},12~{Z})-nonadeca-9,12-dienoyl]oxy-propyl] (~{Z})-docos-13-enoate
SMILES	C(=CCCCCCC)CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=CC/C=CCCCCCC)O
InChI	1/C44H80O5/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/h14,16-17,19-20,24,42,45H,3-13,15,18,21-23,25-41H2,1-2H3
InChI_3D	1S/C44H80O5/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/h14,16-17,19-20,24,42,45H,3-13,15,18,21-23,25-41H2,1-2H3/b16-14-,19-17-,24-20-/t42-/m0/s1
AuxInfo	1/0/N:10,9,19,18,27,26,34,28,36,20,30,12,22,3,14,1,5,11,6,2,15,23,31,4,37,13,39,21,41,29,40,35,38,32,33,24,25,16,17,42,43,44,7,8,47,45,46,48,49/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20s26;s21;s22;s23;s24;s25;s27;s29s32;s30s34;s31;s33;s37;s38;s39s40;;;s42s43;d7;d8;s44;s7s42;s8s43;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;s47;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;25,3.4641,0;24.5,4.3301,0;7.5,2.5981,0;12.5,4.3301,0;-6.5,-.866,0;33,3.4641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;26,3.4641,0;23.5,4.3301,0;6.5,2.5981,0;13.5,4.3301,0;-5.5,-.866,0;32,3.4641,0;-2.5,-.866,0;1.5,2.5981,0;27,3.4641,0;22.5,4.3301,0;5.5,2.5981,0;14.5,4.3301,0;-4.5,-.866,0;31,3.4641,0;-3.5,-.866,0;2.5,2.5981,0;28,3.4641,0;21.5,4.3301,0;4.5,2.5981,0;15.5,4.3301,0;30,3.4641,0;3.5,2.5981,0;29,3.4641,0;20.5,4.3301,0;16.5,4.3301,0;19.5,4.3301,0;17.5,4.3301,0;18.5,4.3301,0;9,3.4641,0;11,3.4641,0;10,3.4641,0;8,1.7321,0;12,5.1962,0;10,4.4641,0;8,3.4641,0;12,3.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;24.75,3.0311,0;24.75,4.7631,0;-6.5,-.366,0;-6.5,-1.366,0;-7,-.866,0;33,3.9641,0;33,2.9641,0;33.5,3.4641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;26,3.9641,0;26,2.9641,0;23.5,3.8301,0;23.5,4.8301,0;6.5,3.0981,0;6.5,2.0981,0;13.5,4.8301,0;13.5,3.8301,0;-5.5,-1.366,0;-5.5,-.366,0;32,2.9641,0;32,3.9641,0;-2.5,-.366,0;-2.5,-1.366,0;1.5,2.0981,0;1.5,3.0981,0;27,3.9641,0;27,2.9641,0;22.5,3.8301,0;22.5,4.8301,0;5.5,3.0981,0;5.5,2.0981,0;14.5,4.8301,0;14.5,3.8301,0;-4.5,-1.366,0;-4.5,-.366,0;31,2.9641,0;31,3.9641,0;-3.5,-.366,0;-3.5,-1.366,0;2.5,2.0981,0;2.5,3.0981,0;28,3.9641,0;28,2.9641,0;21.5,3.8301,0;21.5,4.8301,0;4.5,3.0981,0;4.5,2.0981,0;15.5,4.8301,0;15.5,3.8301,0;30,2.9641,0;30,3.9641,0;3.5,2.0981,0;3.5,3.0981,0;29,3.9641,0;29,2.9641,0;20.5,3.8301,0;20.5,4.8301,0;16.5,4.8301,0;16.5,3.8301,0;19.5,3.8301,0;19.5,4.8301,0;17.5,4.8301,0;17.5,3.8301,0;18.5,3.8301,0;18.5,4.8301,0;9,2.9641,0;9,3.9641,0;11,3.9641,0;11,2.9641,0;10,2.9641,0;9.567,4.7141,0;
Duplicates	ChEBI184811
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184811.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184811.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184811.sdf