CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191326 (105164)

Formula C₄₅H₈₀O₅

MW 701.12

InChIKey UKXGVUNABXYDGT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 130

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 129

Rotat_Bonds 41

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 14.5

logP 13.4013

PSA 72.83

MR 220.265

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -329.06078

PM7_Total_Energy_ev -8086.3039

PM7_Electronic_Energy_ev -99594.41282

PM7_Dipole_Debye 4.36664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.645

PM7_LUMO_Energy_ev 0.873

PM7_COSMO_Area_square_ang 797.06

PM7_COSMO_Volue_cubic_ang 1077.85

PM7_Electron_Affinity_ev -0.873

PM7_Ionization_Energy_ev 9.645

PM7_Energy_Gap_ev 10.518

PM7_Global_Hardness_ev 5.259

PM7_Global_Softness_ev 0.19015021867275148

PM7_Chemical_Potential_ev -4.386

PM7_Electronigativity_ev 4.386

PM7_Back_Donation_Energy_ev -1.31475

PM7_Electrophilicity_ev 1.8289594980034227

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-ethyl] (~{Z})-tetracos-15-enoate

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

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

InChI 1/C45H80O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h12,14,17-19,25,29,31,43,46H,3-11,13,15-16,20-24,26-28,30,32-42H2,1-2H3

InChI_3D 1S/C45H80O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h12,14,17-19,25,29,31,43,46H,3-11,13,15-16,20-24,26-28,30,32-42H2,1-2H3/b14-12-,19-17-,25-18-,31-29-/t43-/m0/s1

AuxInfo 1/0/N:12,11,22,21,30,29,34,24,35,16,31,6,25,4,17,14,7,2,8,18,26,32,36,38,1,40,13,42,3,41,5,39,15,37,23,33,27,28,19,20,43,44,45,9,10,48,46,47,49,50/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19s23;s20;s21s24;s22;s25;s26;s28;s30;s31s34;s32;s33;s36;s37;s38;s39;s40s41;;;s43s44;d9;d10;s43;s9s44;s10s45;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;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;s48;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;7,17.7321,0;7.866,17.2321,0;4.5,2.5981,0;7.866,3.2321,0;-.5,-6.0622,0;7,25.7321,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;7,18.7321,0;7.866,16.2321,0;3.5,2.5981,0;7.866,4.2321,0;-1,-5.1962,0;7,24.7321,0;1.5,2.5981,0;-2,-3.4641,0;7,19.7321,0;7.866,15.2321,0;2.5,2.5981,0;7.866,5.2321,0;-1.5,-4.3301,0;7,23.7321,0;7,20.7321,0;7.866,14.2321,0;7.866,6.2321,0;7,22.7321,0;7,21.7321,0;7.866,13.2321,0;7.866,7.2321,0;7.866,12.2321,0;7.866,8.2321,0;7.866,11.2321,0;7.866,9.2321,0;7.866,10.2321,0;8,1.7321,0;6,1.7321,0;7,1.7321,0;5,3.4641,0;8.7321,2.7321,0;9,1.7321,0;5,1.7321,0;7,2.7321,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-.75,3.0311,0;-3.5,-1.7321,0;6.567,17.4821,0;8.299,17.4821,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;7.5,25.7321,0;6.5,25.7321,0;7,26.2321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;7.5,18.7321,0;6.5,18.7321,0;7.366,16.2321,0;8.366,16.2321,0;3.5,3.0981,0;3.5,2.0981,0;8.366,4.2321,0;7.366,4.2321,0;-1.433,-5.4462,0;-.567,-4.9462,0;6.5,24.7321,0;7.5,24.7321,0;1.5,2.0981,0;1.5,3.0981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;7.5,19.7321,0;6.5,19.7321,0;7.366,15.2321,0;8.366,15.2321,0;2.5,3.0981,0;2.5,2.0981,0;8.366,5.2321,0;7.366,5.2321,0;-1.933,-4.5801,0;-1.067,-4.0801,0;6.5,23.7321,0;7.5,23.7321,0;7.5,20.7321,0;6.5,20.7321,0;7.366,14.2321,0;8.366,14.2321,0;8.366,6.2321,0;7.366,6.2321,0;6.5,22.7321,0;7.5,22.7321,0;7.5,21.7321,0;6.5,21.7321,0;7.366,13.2321,0;8.366,13.2321,0;8.366,7.2321,0;7.366,7.2321,0;7.366,12.2321,0;8.366,12.2321,0;8.366,8.2321,0;7.366,8.2321,0;7.366,11.2321,0;8.366,11.2321,0;8.366,9.2321,0;7.366,9.2321,0;7.366,10.2321,0;8.366,10.2321,0;8,1.2321,0;8,2.2321,0;6,2.2321,0;6,1.2321,0;7,1.2321,0;9.25,1.299,0;

Duplicates ChEBI191326

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191326.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191326.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191326.sdf

Formula	C₄₅H₈₀O₅
MW	701.12
InChIKey	UKXGVUNABXYDGT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	130
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	129
Rotat_Bonds	41
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	14.5
logP	13.4013
PSA	72.83
MR	220.265
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-329.06078
PM7_Total_Energy_ev	-8086.3039
PM7_Electronic_Energy_ev	-99594.41282
PM7_Dipole_Debye	4.36664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.645
PM7_LUMO_Energy_ev	0.873
PM7_COSMO_Area_square_ang	797.06
PM7_COSMO_Volue_cubic_ang	1077.85
PM7_Electron_Affinity_ev	-0.873
PM7_Ionization_Energy_ev	9.645
PM7_Energy_Gap_ev	10.518
PM7_Global_Hardness_ev	5.259
PM7_Global_Softness_ev	0.19015021867275148
PM7_Chemical_Potential_ev	-4.386
PM7_Electronigativity_ev	4.386
PM7_Back_Donation_Energy_ev	-1.31475
PM7_Electrophilicity_ev	1.8289594980034227
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-ethyl] (~{Z})-tetracos-15-enoate
SMILES	C(=CCC=CCCCCC)CC=CCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=CC/C=CC/C=CCCCCC)CO
InChI	1/C45H80O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h12,14,17-19,25,29,31,43,46H,3-11,13,15-16,20-24,26-28,30,32-42H2,1-2H3
InChI_3D	1S/C45H80O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h12,14,17-19,25,29,31,43,46H,3-11,13,15-16,20-24,26-28,30,32-42H2,1-2H3/b14-12-,19-17-,25-18-,31-29-/t43-/m0/s1
AuxInfo	1/0/N:12,11,22,21,30,29,34,24,35,16,31,6,25,4,17,14,7,2,8,18,26,32,36,38,1,40,13,42,3,41,5,39,15,37,23,33,27,28,19,20,43,44,45,9,10,48,46,47,49,50/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19s23;s20;s21s24;s22;s25;s26;s28;s30;s31s34;s32;s33;s36;s37;s38;s39;s40s41;;;s43s44;d9;d10;s43;s9s44;s10s45;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;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;s48;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;7,17.7321,0;7.866,17.2321,0;4.5,2.5981,0;7.866,3.2321,0;-.5,-6.0622,0;7,25.7321,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;7,18.7321,0;7.866,16.2321,0;3.5,2.5981,0;7.866,4.2321,0;-1,-5.1962,0;7,24.7321,0;1.5,2.5981,0;-2,-3.4641,0;7,19.7321,0;7.866,15.2321,0;2.5,2.5981,0;7.866,5.2321,0;-1.5,-4.3301,0;7,23.7321,0;7,20.7321,0;7.866,14.2321,0;7.866,6.2321,0;7,22.7321,0;7,21.7321,0;7.866,13.2321,0;7.866,7.2321,0;7.866,12.2321,0;7.866,8.2321,0;7.866,11.2321,0;7.866,9.2321,0;7.866,10.2321,0;8,1.7321,0;6,1.7321,0;7,1.7321,0;5,3.4641,0;8.7321,2.7321,0;9,1.7321,0;5,1.7321,0;7,2.7321,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-.75,3.0311,0;-3.5,-1.7321,0;6.567,17.4821,0;8.299,17.4821,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;7.5,25.7321,0;6.5,25.7321,0;7,26.2321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;7.5,18.7321,0;6.5,18.7321,0;7.366,16.2321,0;8.366,16.2321,0;3.5,3.0981,0;3.5,2.0981,0;8.366,4.2321,0;7.366,4.2321,0;-1.433,-5.4462,0;-.567,-4.9462,0;6.5,24.7321,0;7.5,24.7321,0;1.5,2.0981,0;1.5,3.0981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;7.5,19.7321,0;6.5,19.7321,0;7.366,15.2321,0;8.366,15.2321,0;2.5,3.0981,0;2.5,2.0981,0;8.366,5.2321,0;7.366,5.2321,0;-1.933,-4.5801,0;-1.067,-4.0801,0;6.5,23.7321,0;7.5,23.7321,0;7.5,20.7321,0;6.5,20.7321,0;7.366,14.2321,0;8.366,14.2321,0;8.366,6.2321,0;7.366,6.2321,0;6.5,22.7321,0;7.5,22.7321,0;7.5,21.7321,0;6.5,21.7321,0;7.366,13.2321,0;8.366,13.2321,0;8.366,7.2321,0;7.366,7.2321,0;7.366,12.2321,0;8.366,12.2321,0;8.366,8.2321,0;7.366,8.2321,0;7.366,11.2321,0;8.366,11.2321,0;8.366,9.2321,0;7.366,9.2321,0;7.366,10.2321,0;8.366,10.2321,0;8,1.2321,0;8,2.2321,0;6,2.2321,0;6,1.2321,0;7,1.2321,0;9.25,1.299,0;
Duplicates	ChEBI191326
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191326.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191326.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191326.sdf