CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191337 (105171)

Formula C₄₇H₈₆O₅

MW 731.19

InChIKey NCFNOKDEJVRVGG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 138

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 137

Rotat_Bonds 44

Unbranched_Chain 23

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 16.14

logP 14.4055

PSA 72.83

MR 230.353

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -362.76026

PM7_Total_Energy_ev -8413.945

PM7_Electronic_Energy_ev -104086.47688

PM7_Dipole_Debye 2.44864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.573

PM7_LUMO_Energy_ev 0.981

PM7_COSMO_Area_square_ang 831.93

PM7_COSMO_Volue_cubic_ang 1114.42

PM7_Electron_Affinity_ev -0.981

PM7_Ionization_Energy_ev 9.573

PM7_Energy_Gap_ev 10.554

PM7_Global_Hardness_ev 5.277

PM7_Global_Softness_ev 0.18950161076369149

PM7_Chemical_Potential_ev -4.296

PM7_Electronigativity_ev 4.296

PM7_Back_Donation_Energy_ev -1.31925

PM7_Electrophilicity_ev 1.7486844798180785

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-ethyl] (~{Z})-tetracos-15-enoate

SMILES C(=CCCCCC)CC=CCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC

Canonical_SMILES CCCCCCCC/C=CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=CC/C=CCCCCC)CO

InChI 1/C47H86O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-47(50)52-45(43-48)44-51-46(49)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,45,48H,3-11,13,15-16,21-44H2,1-2H3

InChI_3D 1S/C47H86O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-47(50)52-45(43-48)44-51-46(49)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,45,48H,3-11,13,15-16,21-44H2,1-2H3/b14-12-,19-17-,20-18-/t45-/m0/s1

AuxInfo 1/0/N:10,9,19,18,27,26,33,20,35,12,29,3,22,1,14,11,5,2,6,4,15,23,30,36,13,40,21,42,28,44,34,43,39,41,37,38,31,32,24,25,16,17,45,46,47,7,8,50,48,49,51,52/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18s20;s19;s21;s22;s23;s24;s25;s27;s28;s29s33;s30;s31;s32;s34s37;s36;s38;s40;s41;s42s43;;;s45s46;d7;d8;s45;s7s46;s8s47;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;s44;s45;s45;s46;s46;s47;s50;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;12,17.7321,0;12.866,17.2321,0;9.5,2.5981,0;12.866,3.2321,0;2,-5.1962,0;12,25.7321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;12,18.7321,0;12.866,16.2321,0;8.5,2.5981,0;12.866,4.2321,0;1.5,-4.3301,0;12,24.7321,0;.5,-2.5981,0;1.5,2.5981,0;12,19.7321,0;12.866,15.2321,0;7.5,2.5981,0;12.866,5.2321,0;1,-3.4641,0;12,23.7321,0;2.5,2.5981,0;12,20.7321,0;12.866,14.2321,0;6.5,2.5981,0;12.866,6.2321,0;12,22.7321,0;3.5,2.5981,0;12,21.7321,0;12.866,13.2321,0;5.5,2.5981,0;12.866,7.2321,0;4.5,2.5981,0;12.866,12.2321,0;12.866,8.2321,0;12.866,11.2321,0;12.866,9.2321,0;12.866,10.2321,0;13,1.7321,0;11,1.7321,0;12,1.7321,0;10,3.4641,0;13.7321,2.7321,0;14,1.7321,0;10,1.7321,0;12,2.7321,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;11.567,17.4821,0;13.299,17.4821,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;12.5,25.7321,0;11.5,25.7321,0;12,26.2321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;12.5,18.7321,0;11.5,18.7321,0;12.366,16.2321,0;13.366,16.2321,0;8.5,3.0981,0;8.5,2.0981,0;13.366,4.2321,0;12.366,4.2321,0;1.933,-4.0801,0;1.067,-4.5801,0;11.5,24.7321,0;12.5,24.7321,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;12.5,19.7321,0;11.5,19.7321,0;12.366,15.2321,0;13.366,15.2321,0;7.5,3.0981,0;7.5,2.0981,0;13.366,5.2321,0;12.366,5.2321,0;1.433,-3.2141,0;.567,-3.7141,0;11.5,23.7321,0;12.5,23.7321,0;2.5,2.0981,0;2.5,3.0981,0;12.5,20.7321,0;11.5,20.7321,0;12.366,14.2321,0;13.366,14.2321,0;6.5,3.0981,0;6.5,2.0981,0;13.366,6.2321,0;12.366,6.2321,0;11.5,22.7321,0;12.5,22.7321,0;3.5,2.0981,0;3.5,3.0981,0;12.5,21.7321,0;11.5,21.7321,0;12.366,13.2321,0;13.366,13.2321,0;5.5,3.0981,0;5.5,2.0981,0;13.366,7.2321,0;12.366,7.2321,0;4.5,2.0981,0;4.5,3.0981,0;12.366,12.2321,0;13.366,12.2321,0;13.366,8.2321,0;12.366,8.2321,0;12.366,11.2321,0;13.366,11.2321,0;13.366,9.2321,0;12.366,9.2321,0;12.366,10.2321,0;13.366,10.2321,0;13,1.2321,0;13,2.2321,0;11,2.2321,0;11,1.2321,0;12,1.2321,0;14.25,1.299,0;

Duplicates ChEBI191337

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191337.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191337.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191337.sdf

Formula	C₄₇H₈₆O₅
MW	731.19
InChIKey	NCFNOKDEJVRVGG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	138
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	137
Rotat_Bonds	44
Unbranched_Chain	23
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	16.14
logP	14.4055
PSA	72.83
MR	230.353
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-362.76026
PM7_Total_Energy_ev	-8413.945
PM7_Electronic_Energy_ev	-104086.47688
PM7_Dipole_Debye	2.44864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.573
PM7_LUMO_Energy_ev	0.981
PM7_COSMO_Area_square_ang	831.93
PM7_COSMO_Volue_cubic_ang	1114.42
PM7_Electron_Affinity_ev	-0.981
PM7_Ionization_Energy_ev	9.573
PM7_Energy_Gap_ev	10.554
PM7_Global_Hardness_ev	5.277
PM7_Global_Softness_ev	0.18950161076369149
PM7_Chemical_Potential_ev	-4.296
PM7_Electronigativity_ev	4.296
PM7_Back_Donation_Energy_ev	-1.31925
PM7_Electrophilicity_ev	1.7486844798180785
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-ethyl] (~{Z})-tetracos-15-enoate
SMILES	C(=CCCCCC)CC=CCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=CC/C=CCCCCC)CO
InChI	1/C47H86O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-47(50)52-45(43-48)44-51-46(49)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,45,48H,3-11,13,15-16,21-44H2,1-2H3
InChI_3D	1S/C47H86O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-47(50)52-45(43-48)44-51-46(49)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,45,48H,3-11,13,15-16,21-44H2,1-2H3/b14-12-,19-17-,20-18-/t45-/m0/s1
AuxInfo	1/0/N:10,9,19,18,27,26,33,20,35,12,29,3,22,1,14,11,5,2,6,4,15,23,30,36,13,40,21,42,28,44,34,43,39,41,37,38,31,32,24,25,16,17,45,46,47,7,8,50,48,49,51,52/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18s20;s19;s21;s22;s23;s24;s25;s27;s28;s29s33;s30;s31;s32;s34s37;s36;s38;s40;s41;s42s43;;;s45s46;d7;d8;s45;s7s46;s8s47;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;s44;s45;s45;s46;s46;s47;s50;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;12,17.7321,0;12.866,17.2321,0;9.5,2.5981,0;12.866,3.2321,0;2,-5.1962,0;12,25.7321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;12,18.7321,0;12.866,16.2321,0;8.5,2.5981,0;12.866,4.2321,0;1.5,-4.3301,0;12,24.7321,0;.5,-2.5981,0;1.5,2.5981,0;12,19.7321,0;12.866,15.2321,0;7.5,2.5981,0;12.866,5.2321,0;1,-3.4641,0;12,23.7321,0;2.5,2.5981,0;12,20.7321,0;12.866,14.2321,0;6.5,2.5981,0;12.866,6.2321,0;12,22.7321,0;3.5,2.5981,0;12,21.7321,0;12.866,13.2321,0;5.5,2.5981,0;12.866,7.2321,0;4.5,2.5981,0;12.866,12.2321,0;12.866,8.2321,0;12.866,11.2321,0;12.866,9.2321,0;12.866,10.2321,0;13,1.7321,0;11,1.7321,0;12,1.7321,0;10,3.4641,0;13.7321,2.7321,0;14,1.7321,0;10,1.7321,0;12,2.7321,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;11.567,17.4821,0;13.299,17.4821,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;12.5,25.7321,0;11.5,25.7321,0;12,26.2321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;12.5,18.7321,0;11.5,18.7321,0;12.366,16.2321,0;13.366,16.2321,0;8.5,3.0981,0;8.5,2.0981,0;13.366,4.2321,0;12.366,4.2321,0;1.933,-4.0801,0;1.067,-4.5801,0;11.5,24.7321,0;12.5,24.7321,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;12.5,19.7321,0;11.5,19.7321,0;12.366,15.2321,0;13.366,15.2321,0;7.5,3.0981,0;7.5,2.0981,0;13.366,5.2321,0;12.366,5.2321,0;1.433,-3.2141,0;.567,-3.7141,0;11.5,23.7321,0;12.5,23.7321,0;2.5,2.0981,0;2.5,3.0981,0;12.5,20.7321,0;11.5,20.7321,0;12.366,14.2321,0;13.366,14.2321,0;6.5,3.0981,0;6.5,2.0981,0;13.366,6.2321,0;12.366,6.2321,0;11.5,22.7321,0;12.5,22.7321,0;3.5,2.0981,0;3.5,3.0981,0;12.5,21.7321,0;11.5,21.7321,0;12.366,13.2321,0;13.366,13.2321,0;5.5,3.0981,0;5.5,2.0981,0;13.366,7.2321,0;12.366,7.2321,0;4.5,2.0981,0;4.5,3.0981,0;12.366,12.2321,0;13.366,12.2321,0;13.366,8.2321,0;12.366,8.2321,0;12.366,11.2321,0;13.366,11.2321,0;13.366,9.2321,0;12.366,9.2321,0;12.366,10.2321,0;13.366,10.2321,0;13,1.2321,0;13,2.2321,0;11,2.2321,0;11,1.2321,0;12,1.2321,0;14.25,1.299,0;
Duplicates	ChEBI191337
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191337.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191337.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191337.sdf