CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192202 (105853)

Formula C₄₉H₈₂O₅

MW 751.18

InChIKey WCTQWPPQGLLAEV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 136

Number_Heavy_Atoms 54

Number_Rings 0

Number_Bonds 135

Rotat_Bonds 42

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 14.52

logP 14.2897

PSA 72.83

MR 238.071

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.6014

PM7_Total_Energy_ev -8602.72825

PM7_Electronic_Energy_ev -119846.59943

PM7_Dipole_Debye 4.31013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.552

PM7_LUMO_Energy_ev 0.732

PM7_COSMO_Area_square_ang 756.68

PM7_COSMO_Volue_cubic_ang 1180.42

PM7_Electron_Affinity_ev -0.732

PM7_Ionization_Energy_ev 9.552

PM7_Energy_Gap_ev 10.284

PM7_Global_Hardness_ev 5.142

PM7_Global_Softness_ev 0.19447685725398678

PM7_Chemical_Potential_ev -4.41

PM7_Electronigativity_ev 4.41

PM7_Back_Donation_Energy_ev -1.2855

PM7_Electrophilicity_ev 1.8911026837806302

OPENEYE_Name [(1~{S})-1-[[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxymethyl]-2-hydroxy-ethyl] (~{Z})-tetracos-15-enoate

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

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

InChI 1/C49H82O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-49(52)54-47(45-50)46-53-48(51)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,25,27,31,33,37,39,47,50H,3-5,7,9-11,13,15-16,21-24,26,28-30,32,34-36,38,40-46H2,1-2H3

InChI_3D 1S/C49H82O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-49(52)54-47(45-50)46-53-48(51)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,25,27,31,33,37,39,47,50H,3-5,7,9-11,13,15-16,21-24,26,28-30,32,34-36,38,40-46H2,1-2H3/b8-6-,14-12-,19-17-,20-18-,27-25-,33-31-,39-37-/t47-/m0/s1

AuxInfo 1/0/N:18,17,30,24,34,11,38,9,39,22,35,7,31,5,26,20,13,3,14,1,27,19,32,36,2,40,4,42,21,44,6,46,8,45,23,43,10,41,12,37,25,33,28,29,47,48,49,15,16,52,50,51,53,54/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s17;s12;s13;s14;s15s25;s16;s18;s26;s27;s29;s30;s31;s32;s33;s34;s35s38;s36;s37;s40;s41;s42;s43;s44s45;;;s47s48;d15;d16;s47;s15s48;s16s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;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;s47;s48;s48;s49;s52;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;10,19.4641,0;10.866,18.9641,0;7.5,4.3301,0;10.866,4.9641,0;-4.5,-4.3301,0;10,27.4641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,4.3301,0;10,20.4641,0;10.866,17.9641,0;6.5,4.3301,0;10.866,5.9641,0;10,26.4641,0;10,21.4641,0;10.866,16.9641,0;10.866,6.9641,0;10,25.4641,0;10,22.4641,0;10.866,15.9641,0;10.866,7.9641,0;10,24.4641,0;10,23.4641,0;10.866,14.9641,0;10.866,8.9641,0;10.866,13.9641,0;10.866,9.9641,0;10.866,12.9641,0;10.866,10.9641,0;10.866,11.9641,0;11,3.4641,0;9,3.4641,0;10,3.4641,0;8,5.1962,0;11.7321,4.4641,0;12,3.4641,0;8,3.4641,0;10,4.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;-5.25,-1.299,0;4.25,3.0311,0;-6,-2.5981,0;4.25,4.7631,0;9.567,19.2141,0;11.299,19.2141,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;10.5,27.4641,0;9.5,27.4641,0;10,27.9641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;10.5,20.4641,0;9.5,20.4641,0;10.366,17.9641,0;11.366,17.9641,0;6.5,4.8301,0;6.5,3.8301,0;11.366,5.9641,0;10.366,5.9641,0;9.5,26.4641,0;10.5,26.4641,0;10.5,21.4641,0;9.5,21.4641,0;10.366,16.9641,0;11.366,16.9641,0;11.366,6.9641,0;10.366,6.9641,0;9.5,25.4641,0;10.5,25.4641,0;10.5,22.4641,0;9.5,22.4641,0;10.366,15.9641,0;11.366,15.9641,0;11.366,7.9641,0;10.366,7.9641,0;9.5,24.4641,0;10.5,24.4641,0;10.5,23.4641,0;9.5,23.4641,0;10.366,14.9641,0;11.366,14.9641,0;11.366,8.9641,0;10.366,8.9641,0;10.366,13.9641,0;11.366,13.9641,0;11.366,9.9641,0;10.366,9.9641,0;10.366,12.9641,0;11.366,12.9641,0;11.366,10.9641,0;10.366,10.9641,0;10.366,11.9641,0;11.366,11.9641,0;11,2.9641,0;11,3.9641,0;9,3.9641,0;9,2.9641,0;10,2.9641,0;12.25,3.0311,0;

Duplicates ChEBI192202

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192202.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192202.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192202.sdf

Formula	C₄₉H₈₂O₅
MW	751.18
InChIKey	WCTQWPPQGLLAEV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	136
Number_Heavy_Atoms	54
Number_Rings	0
Number_Bonds	135
Rotat_Bonds	42
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	14.52
logP	14.2897
PSA	72.83
MR	238.071
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.6014
PM7_Total_Energy_ev	-8602.72825
PM7_Electronic_Energy_ev	-119846.59943
PM7_Dipole_Debye	4.31013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.552
PM7_LUMO_Energy_ev	0.732
PM7_COSMO_Area_square_ang	756.68
PM7_COSMO_Volue_cubic_ang	1180.42
PM7_Electron_Affinity_ev	-0.732
PM7_Ionization_Energy_ev	9.552
PM7_Energy_Gap_ev	10.284
PM7_Global_Hardness_ev	5.142
PM7_Global_Softness_ev	0.19447685725398678
PM7_Chemical_Potential_ev	-4.41
PM7_Electronigativity_ev	4.41
PM7_Back_Donation_Energy_ev	-1.2855
PM7_Electrophilicity_ev	1.8911026837806302
OPENEYE_Name	[(1~{S})-1-[[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxymethyl]-2-hydroxy-ethyl] (~{Z})-tetracos-15-enoate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO
InChI	1/C49H82O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-49(52)54-47(45-50)46-53-48(51)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,25,27,31,33,37,39,47,50H,3-5,7,9-11,13,15-16,21-24,26,28-30,32,34-36,38,40-46H2,1-2H3
InChI_3D	1S/C49H82O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-49(52)54-47(45-50)46-53-48(51)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,25,27,31,33,37,39,47,50H,3-5,7,9-11,13,15-16,21-24,26,28-30,32,34-36,38,40-46H2,1-2H3/b8-6-,14-12-,19-17-,20-18-,27-25-,33-31-,39-37-/t47-/m0/s1
AuxInfo	1/0/N:18,17,30,24,34,11,38,9,39,22,35,7,31,5,26,20,13,3,14,1,27,19,32,36,2,40,4,42,21,44,6,46,8,45,23,43,10,41,12,37,25,33,28,29,47,48,49,15,16,52,50,51,53,54/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s17;s12;s13;s14;s15s25;s16;s18;s26;s27;s29;s30;s31;s32;s33;s34;s35s38;s36;s37;s40;s41;s42;s43;s44s45;;;s47s48;d15;d16;s47;s15s48;s16s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;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;s47;s48;s48;s49;s52;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;10,19.4641,0;10.866,18.9641,0;7.5,4.3301,0;10.866,4.9641,0;-4.5,-4.3301,0;10,27.4641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,4.3301,0;10,20.4641,0;10.866,17.9641,0;6.5,4.3301,0;10.866,5.9641,0;10,26.4641,0;10,21.4641,0;10.866,16.9641,0;10.866,6.9641,0;10,25.4641,0;10,22.4641,0;10.866,15.9641,0;10.866,7.9641,0;10,24.4641,0;10,23.4641,0;10.866,14.9641,0;10.866,8.9641,0;10.866,13.9641,0;10.866,9.9641,0;10.866,12.9641,0;10.866,10.9641,0;10.866,11.9641,0;11,3.4641,0;9,3.4641,0;10,3.4641,0;8,5.1962,0;11.7321,4.4641,0;12,3.4641,0;8,3.4641,0;10,4.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;-5.25,-1.299,0;4.25,3.0311,0;-6,-2.5981,0;4.25,4.7631,0;9.567,19.2141,0;11.299,19.2141,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;10.5,27.4641,0;9.5,27.4641,0;10,27.9641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;10.5,20.4641,0;9.5,20.4641,0;10.366,17.9641,0;11.366,17.9641,0;6.5,4.8301,0;6.5,3.8301,0;11.366,5.9641,0;10.366,5.9641,0;9.5,26.4641,0;10.5,26.4641,0;10.5,21.4641,0;9.5,21.4641,0;10.366,16.9641,0;11.366,16.9641,0;11.366,6.9641,0;10.366,6.9641,0;9.5,25.4641,0;10.5,25.4641,0;10.5,22.4641,0;9.5,22.4641,0;10.366,15.9641,0;11.366,15.9641,0;11.366,7.9641,0;10.366,7.9641,0;9.5,24.4641,0;10.5,24.4641,0;10.5,23.4641,0;9.5,23.4641,0;10.366,14.9641,0;11.366,14.9641,0;11.366,8.9641,0;10.366,8.9641,0;10.366,13.9641,0;11.366,13.9641,0;11.366,9.9641,0;10.366,9.9641,0;10.366,12.9641,0;11.366,12.9641,0;11.366,10.9641,0;10.366,10.9641,0;10.366,11.9641,0;11.366,11.9641,0;11,2.9641,0;11,3.9641,0;9,3.9641,0;9,2.9641,0;10,2.9641,0;12.25,3.0311,0;
Duplicates	ChEBI192202
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192202.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192202.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192202.sdf