CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191342 (105175)

Formula C₄₇H₈₄O₅

MW 729.18

InChIKey RWFDWSSYELPEOP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 136

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 135

Rotat_Bonds 43

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 15.49

logP 14.1815

PSA 72.83

MR 229.879

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -338.68645

PM7_Total_Energy_ev -8385.98526

PM7_Electronic_Energy_ev -110760.10502

PM7_Dipole_Debye 1.32059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.535

PM7_LUMO_Energy_ev 0.964

PM7_COSMO_Area_square_ang 768.88

PM7_COSMO_Volue_cubic_ang 1110.18

PM7_Electron_Affinity_ev -0.964

PM7_Ionization_Energy_ev 9.535

PM7_Energy_Gap_ev 10.499

PM7_Global_Hardness_ev 5.2495

PM7_Global_Softness_ev 0.1904943327935994

PM7_Chemical_Potential_ev -4.2855

PM7_Electronigativity_ev 4.2855

PM7_Back_Donation_Energy_ev -1.312375

PM7_Electrophilicity_ev 1.7492628107438803

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-[(5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoyl]oxy-ethyl] (~{Z})-tetracos-15-enoate

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

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

InChI 1/C47H84O5/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/h17-20,27,29,33,35,45,48H,3-16,21-26,28,30-32,34,36-44H2,1-2H3

InChI_3D 1S/C47H84O5/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/h17-20,27,29,33,35,45,48H,3-16,21-26,28,30-32,34,36-44H2,1-2H3/b19-17-,20-18-,29-27-,35-33-/t45-/m0/s1

AuxInfo 1/0/N:12,11,22,21,29,28,35,34,37,36,31,30,25,24,17,16,7,6,8,4,18,26,32,38,14,40,2,42,1,44,13,43,3,41,5,39,15,33,23,27,19,20,45,46,47,9,10,50,48,49,51,52/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s11;s12;s15s19;s16;s17;s18;s20;s21;s22;s24;s25;s26;s27;s28;s29;s30s34;s31s35;s32;s33;s38;s39;s40;s41;s42s43;;;s45s46;d9;d10;s45;s9s46;s10s47;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;s45;s46;s46;s47;s50;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;6,17.7321,0;6.866,17.2321,0;3.5,2.5981,0;6.866,3.2321,0;-8,-3.4641,0;6,25.7321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;6,18.7321,0;6.866,16.2321,0;2.5,2.5981,0;6.866,4.2321,0;-7,-3.4641,0;6,24.7321,0;1.5,2.5981,0;-2,-3.4641,0;6,19.7321,0;6.866,15.2321,0;6.866,5.2321,0;-6,-3.4641,0;6,23.7321,0;-3,-3.4641,0;6,20.7321,0;6.866,14.2321,0;6.866,6.2321,0;-5,-3.4641,0;6,22.7321,0;-4,-3.4641,0;6,21.7321,0;6.866,13.2321,0;6.866,7.2321,0;6.866,12.2321,0;6.866,8.2321,0;6.866,11.2321,0;6.866,9.2321,0;6.866,10.2321,0;7,1.7321,0;5,1.7321,0;6,1.7321,0;4,3.4641,0;7.7321,2.7321,0;8,1.7321,0;4,1.7321,0;6,2.7321,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;.25,-3.8971,0;5.567,17.4821,0;7.299,17.4821,0;-8,-2.9641,0;-8,-3.9641,0;-8.5,-3.4641,0;6.5,25.7321,0;5.5,25.7321,0;6,26.2321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;6.5,18.7321,0;5.5,18.7321,0;6.366,16.2321,0;7.366,16.2321,0;2.5,3.0981,0;2.5,2.0981,0;7.366,4.2321,0;6.366,4.2321,0;-7,-3.9641,0;-7,-2.9641,0;5.5,24.7321,0;6.5,24.7321,0;1.5,2.0981,0;1.5,3.0981,0;-2,-2.9641,0;-2,-3.9641,0;6.5,19.7321,0;5.5,19.7321,0;6.366,15.2321,0;7.366,15.2321,0;7.366,5.2321,0;6.366,5.2321,0;-6,-3.9641,0;-6,-2.9641,0;5.5,23.7321,0;6.5,23.7321,0;-3,-2.9641,0;-3,-3.9641,0;6.5,20.7321,0;5.5,20.7321,0;6.366,14.2321,0;7.366,14.2321,0;7.366,6.2321,0;6.366,6.2321,0;-5,-3.9641,0;-5,-2.9641,0;5.5,22.7321,0;6.5,22.7321,0;-4,-2.9641,0;-4,-3.9641,0;6.5,21.7321,0;5.5,21.7321,0;6.366,13.2321,0;7.366,13.2321,0;7.366,7.2321,0;6.366,7.2321,0;6.366,12.2321,0;7.366,12.2321,0;7.366,8.2321,0;6.366,8.2321,0;6.366,11.2321,0;7.366,11.2321,0;7.366,9.2321,0;6.366,9.2321,0;6.366,10.2321,0;7.366,10.2321,0;7,1.2321,0;7,2.2321,0;5,2.2321,0;5,1.2321,0;6,1.2321,0;8.25,1.299,0;

Duplicates ChEBI191342

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191342.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191342.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191342.sdf

Formula	C₄₇H₈₄O₅
MW	729.18
InChIKey	RWFDWSSYELPEOP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	136
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	135
Rotat_Bonds	43
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	15.49
logP	14.1815
PSA	72.83
MR	229.879
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-338.68645
PM7_Total_Energy_ev	-8385.98526
PM7_Electronic_Energy_ev	-110760.10502
PM7_Dipole_Debye	1.32059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.535
PM7_LUMO_Energy_ev	0.964
PM7_COSMO_Area_square_ang	768.88
PM7_COSMO_Volue_cubic_ang	1110.18
PM7_Electron_Affinity_ev	-0.964
PM7_Ionization_Energy_ev	9.535
PM7_Energy_Gap_ev	10.499
PM7_Global_Hardness_ev	5.2495
PM7_Global_Softness_ev	0.1904943327935994
PM7_Chemical_Potential_ev	-4.2855
PM7_Electronigativity_ev	4.2855
PM7_Back_Donation_Energy_ev	-1.312375
PM7_Electrophilicity_ev	1.7492628107438803
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-[(5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoyl]oxy-ethyl] (~{Z})-tetracos-15-enoate
SMILES	C(=CCC=CCCCCCCCC)CC=CCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=CC/C=CC/C=CCCCCCCCC)CO
InChI	1/C47H84O5/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/h17-20,27,29,33,35,45,48H,3-16,21-26,28,30-32,34,36-44H2,1-2H3
InChI_3D	1S/C47H84O5/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/h17-20,27,29,33,35,45,48H,3-16,21-26,28,30-32,34,36-44H2,1-2H3/b19-17-,20-18-,29-27-,35-33-/t45-/m0/s1
AuxInfo	1/0/N:12,11,22,21,29,28,35,34,37,36,31,30,25,24,17,16,7,6,8,4,18,26,32,38,14,40,2,42,1,44,13,43,3,41,5,39,15,33,23,27,19,20,45,46,47,9,10,50,48,49,51,52/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s11;s12;s15s19;s16;s17;s18;s20;s21;s22;s24;s25;s26;s27;s28;s29;s30s34;s31s35;s32;s33;s38;s39;s40;s41;s42s43;;;s45s46;d9;d10;s45;s9s46;s10s47;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;s45;s46;s46;s47;s50;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;6,17.7321,0;6.866,17.2321,0;3.5,2.5981,0;6.866,3.2321,0;-8,-3.4641,0;6,25.7321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;6,18.7321,0;6.866,16.2321,0;2.5,2.5981,0;6.866,4.2321,0;-7,-3.4641,0;6,24.7321,0;1.5,2.5981,0;-2,-3.4641,0;6,19.7321,0;6.866,15.2321,0;6.866,5.2321,0;-6,-3.4641,0;6,23.7321,0;-3,-3.4641,0;6,20.7321,0;6.866,14.2321,0;6.866,6.2321,0;-5,-3.4641,0;6,22.7321,0;-4,-3.4641,0;6,21.7321,0;6.866,13.2321,0;6.866,7.2321,0;6.866,12.2321,0;6.866,8.2321,0;6.866,11.2321,0;6.866,9.2321,0;6.866,10.2321,0;7,1.7321,0;5,1.7321,0;6,1.7321,0;4,3.4641,0;7.7321,2.7321,0;8,1.7321,0;4,1.7321,0;6,2.7321,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;.25,-3.8971,0;5.567,17.4821,0;7.299,17.4821,0;-8,-2.9641,0;-8,-3.9641,0;-8.5,-3.4641,0;6.5,25.7321,0;5.5,25.7321,0;6,26.2321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;6.5,18.7321,0;5.5,18.7321,0;6.366,16.2321,0;7.366,16.2321,0;2.5,3.0981,0;2.5,2.0981,0;7.366,4.2321,0;6.366,4.2321,0;-7,-3.9641,0;-7,-2.9641,0;5.5,24.7321,0;6.5,24.7321,0;1.5,2.0981,0;1.5,3.0981,0;-2,-2.9641,0;-2,-3.9641,0;6.5,19.7321,0;5.5,19.7321,0;6.366,15.2321,0;7.366,15.2321,0;7.366,5.2321,0;6.366,5.2321,0;-6,-3.9641,0;-6,-2.9641,0;5.5,23.7321,0;6.5,23.7321,0;-3,-2.9641,0;-3,-3.9641,0;6.5,20.7321,0;5.5,20.7321,0;6.366,14.2321,0;7.366,14.2321,0;7.366,6.2321,0;6.366,6.2321,0;-5,-3.9641,0;-5,-2.9641,0;5.5,22.7321,0;6.5,22.7321,0;-4,-2.9641,0;-4,-3.9641,0;6.5,21.7321,0;5.5,21.7321,0;6.366,13.2321,0;7.366,13.2321,0;7.366,7.2321,0;6.366,7.2321,0;6.366,12.2321,0;7.366,12.2321,0;7.366,8.2321,0;6.366,8.2321,0;6.366,11.2321,0;7.366,11.2321,0;7.366,9.2321,0;6.366,9.2321,0;6.366,10.2321,0;7.366,10.2321,0;7,1.2321,0;7,2.2321,0;5,2.2321,0;5,1.2321,0;6,1.2321,0;8.25,1.299,0;
Duplicates	ChEBI191342
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191342.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191342.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191342.sdf