CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191350 (105181)

Formula C₄₉H₈₄O₅

MW 753.2

InChIKey FMDLZWZDFBHHDO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 138

Number_Heavy_Atoms 54

Number_Rings 0

Number_Bonds 137

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 15.17

logP 14.5137

PSA 72.83

MR 238.545

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -309.82379

PM7_Total_Energy_ev -8630.62208

PM7_Electronic_Energy_ev -121820.0183

PM7_Dipole_Debye 4.64463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.548

PM7_LUMO_Energy_ev 0.801

PM7_COSMO_Area_square_ang 733.78

PM7_COSMO_Volue_cubic_ang 1145

PM7_Electron_Affinity_ev -0.801

PM7_Ionization_Energy_ev 9.548

PM7_Energy_Gap_ev 10.349

PM7_Global_Hardness_ev 5.1745

PM7_Global_Softness_ev 0.19325538699391245

PM7_Chemical_Potential_ev -4.3735

PM7_Electronigativity_ev 4.3735

PM7_Back_Donation_Energy_ev -1.293625

PM7_Electrophilicity_ev 1.8482464247753405

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

SMILES C(=CCC=CCC=CCCCCC)CC=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=CCCCCC)CO

InChI 1/C49H84O5/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/h12,14,17-20,25,27,31,33,37,39,47,50H,3-11,13,15-16,21-24,26,28-30,32,34-36,38,40-46H2,1-2H3

InChI_3D 1S/C49H84O5/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/h12,14,17-20,25,27,31,33,37,39,47,50H,3-11,13,15-16,21-24,26,28-30,32,34-36,38,40-46H2,1-2H3/b14-12-,19-17-,20-18-,27-25-,33-31-,39-37-/t47-/m0/s1

AuxInfo 1/0/N:16,15,28,27,34,33,38,29,39,22,35,10,30,8,23,20,11,6,12,4,24,18,31,36,2,40,1,42,17,44,3,46,5,45,19,43,7,41,9,37,21,32,25,26,47,48,49,13,14,52,50,51,53,54/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;s1s3;s2s4;s5s7;s6s8;s9;s10;s11;s12;s13s21;s14;s15;s16;s22;s23;s24;s26;s27s29;s28;s30;s31;s32;s34;s35s38;s36;s37;s40;s41;s42;s43;s44s45;;;s47s48;d13;d14;s47;s13s48;s14s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;s47;s48;s48;s49;s52;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;1.5,2.5981,0;1,-5.1962,0;2,1.7321,0;2,-5.1962,0;7.5,-13.4019,0;8.366,-12.9019,0;5,1.7321,0;8.366,1.0981,0;4.5,-9.5263,0;7.5,-21.4019,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,1.7321,0;2.5,-6.0622,0;7.5,-14.4019,0;8.366,-11.9019,0;4,1.7321,0;8.366,.0981,0;4,-8.6603,0;7.5,-20.4019,0;3,-6.9282,0;7.5,-15.4019,0;8.366,-10.9019,0;8.366,-.9019,0;3.5,-7.7942,0;7.5,-19.4019,0;7.5,-16.4019,0;8.366,-9.9019,0;8.366,-1.9019,0;7.5,-18.4019,0;7.5,-17.4019,0;8.366,-8.9019,0;8.366,-2.9019,0;8.366,-7.9019,0;8.366,-3.9019,0;8.366,-6.9019,0;8.366,-4.9019,0;8.366,-5.9019,0;8.5,2.5981,0;6.5,2.5981,0;7.5,2.5981,0;5.5,.866,0;9.232,1.5981,0;9.5,2.5981,0;5.5,2.5981,0;7.5,1.5981,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;1.75,3.0311,0;.75,-5.6292,0;1.75,1.299,0;2.25,-4.7631,0;7.067,-13.1519,0;8.799,-13.1519,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;8,-21.4019,0;7,-21.4019,0;7.5,-21.9019,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,3.0981,0;.5,2.0981,0;.067,-4.5801,0;.933,-4.0801,0;3,2.2321,0;3,1.2321,0;2.067,-6.3122,0;2.933,-5.8122,0;8,-14.4019,0;7,-14.4019,0;7.866,-11.9019,0;8.866,-11.9019,0;4,1.2321,0;4,2.2321,0;8.866,.0981,0;7.866,.0981,0;4.433,-8.4103,0;3.567,-8.9103,0;7,-20.4019,0;8,-20.4019,0;2.567,-7.1782,0;3.433,-6.6782,0;8,-15.4019,0;7,-15.4019,0;7.866,-10.9019,0;8.866,-10.9019,0;8.866,-.9019,0;7.866,-.9019,0;3.933,-7.5442,0;3.067,-8.0442,0;7,-19.4019,0;8,-19.4019,0;8,-16.4019,0;7,-16.4019,0;7.866,-9.9019,0;8.866,-9.9019,0;8.866,-1.9019,0;7.866,-1.9019,0;7,-18.4019,0;8,-18.4019,0;8,-17.4019,0;7,-17.4019,0;7.866,-8.9019,0;8.866,-8.9019,0;8.866,-2.9019,0;7.866,-2.9019,0;7.866,-7.9019,0;8.866,-7.9019,0;8.866,-3.9019,0;7.866,-3.9019,0;7.866,-6.9019,0;8.866,-6.9019,0;8.866,-4.9019,0;7.866,-4.9019,0;7.866,-5.9019,0;8.866,-5.9019,0;8.5,3.0981,0;8.5,2.0981,0;6.5,2.0981,0;6.5,3.0981,0;7.5,3.0981,0;9.75,3.0311,0;

Duplicates ChEBI191350

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191350.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191350.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191350.sdf

Formula	C₄₉H₈₄O₅
MW	753.2
InChIKey	FMDLZWZDFBHHDO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	138
Number_Heavy_Atoms	54
Number_Rings	0
Number_Bonds	137
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	15.17
logP	14.5137
PSA	72.83
MR	238.545
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-309.82379
PM7_Total_Energy_ev	-8630.62208
PM7_Electronic_Energy_ev	-121820.0183
PM7_Dipole_Debye	4.64463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.548
PM7_LUMO_Energy_ev	0.801
PM7_COSMO_Area_square_ang	733.78
PM7_COSMO_Volue_cubic_ang	1145
PM7_Electron_Affinity_ev	-0.801
PM7_Ionization_Energy_ev	9.548
PM7_Energy_Gap_ev	10.349
PM7_Global_Hardness_ev	5.1745
PM7_Global_Softness_ev	0.19325538699391245
PM7_Chemical_Potential_ev	-4.3735
PM7_Electronigativity_ev	4.3735
PM7_Back_Donation_Energy_ev	-1.293625
PM7_Electrophilicity_ev	1.8482464247753405
OPENEYE_Name	[(1~{S})-1-[[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxymethyl]-2-hydroxy-ethyl] (~{Z})-tetracos-15-enoate
SMILES	C(=CCC=CCC=CCCCCC)CC=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=CCCCCC)CO
InChI	1/C49H84O5/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/h12,14,17-20,25,27,31,33,37,39,47,50H,3-11,13,15-16,21-24,26,28-30,32,34-36,38,40-46H2,1-2H3
InChI_3D	1S/C49H84O5/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/h12,14,17-20,25,27,31,33,37,39,47,50H,3-11,13,15-16,21-24,26,28-30,32,34-36,38,40-46H2,1-2H3/b14-12-,19-17-,20-18-,27-25-,33-31-,39-37-/t47-/m0/s1
AuxInfo	1/0/N:16,15,28,27,34,33,38,29,39,22,35,10,30,8,23,20,11,6,12,4,24,18,31,36,2,40,1,42,17,44,3,46,5,45,19,43,7,41,9,37,21,32,25,26,47,48,49,13,14,52,50,51,53,54/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;s1s3;s2s4;s5s7;s6s8;s9;s10;s11;s12;s13s21;s14;s15;s16;s22;s23;s24;s26;s27s29;s28;s30;s31;s32;s34;s35s38;s36;s37;s40;s41;s42;s43;s44s45;;;s47s48;d13;d14;s47;s13s48;s14s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;s47;s48;s48;s49;s52;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;1.5,2.5981,0;1,-5.1962,0;2,1.7321,0;2,-5.1962,0;7.5,-13.4019,0;8.366,-12.9019,0;5,1.7321,0;8.366,1.0981,0;4.5,-9.5263,0;7.5,-21.4019,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,1.7321,0;2.5,-6.0622,0;7.5,-14.4019,0;8.366,-11.9019,0;4,1.7321,0;8.366,.0981,0;4,-8.6603,0;7.5,-20.4019,0;3,-6.9282,0;7.5,-15.4019,0;8.366,-10.9019,0;8.366,-.9019,0;3.5,-7.7942,0;7.5,-19.4019,0;7.5,-16.4019,0;8.366,-9.9019,0;8.366,-1.9019,0;7.5,-18.4019,0;7.5,-17.4019,0;8.366,-8.9019,0;8.366,-2.9019,0;8.366,-7.9019,0;8.366,-3.9019,0;8.366,-6.9019,0;8.366,-4.9019,0;8.366,-5.9019,0;8.5,2.5981,0;6.5,2.5981,0;7.5,2.5981,0;5.5,.866,0;9.232,1.5981,0;9.5,2.5981,0;5.5,2.5981,0;7.5,1.5981,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;1.75,3.0311,0;.75,-5.6292,0;1.75,1.299,0;2.25,-4.7631,0;7.067,-13.1519,0;8.799,-13.1519,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;8,-21.4019,0;7,-21.4019,0;7.5,-21.9019,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,3.0981,0;.5,2.0981,0;.067,-4.5801,0;.933,-4.0801,0;3,2.2321,0;3,1.2321,0;2.067,-6.3122,0;2.933,-5.8122,0;8,-14.4019,0;7,-14.4019,0;7.866,-11.9019,0;8.866,-11.9019,0;4,1.2321,0;4,2.2321,0;8.866,.0981,0;7.866,.0981,0;4.433,-8.4103,0;3.567,-8.9103,0;7,-20.4019,0;8,-20.4019,0;2.567,-7.1782,0;3.433,-6.6782,0;8,-15.4019,0;7,-15.4019,0;7.866,-10.9019,0;8.866,-10.9019,0;8.866,-.9019,0;7.866,-.9019,0;3.933,-7.5442,0;3.067,-8.0442,0;7,-19.4019,0;8,-19.4019,0;8,-16.4019,0;7,-16.4019,0;7.866,-9.9019,0;8.866,-9.9019,0;8.866,-1.9019,0;7.866,-1.9019,0;7,-18.4019,0;8,-18.4019,0;8,-17.4019,0;7,-17.4019,0;7.866,-8.9019,0;8.866,-8.9019,0;8.866,-2.9019,0;7.866,-2.9019,0;7.866,-7.9019,0;8.866,-7.9019,0;8.866,-3.9019,0;7.866,-3.9019,0;7.866,-6.9019,0;8.866,-6.9019,0;8.866,-4.9019,0;7.866,-4.9019,0;7.866,-5.9019,0;8.866,-5.9019,0;8.5,3.0981,0;8.5,2.0981,0;6.5,2.0981,0;6.5,3.0981,0;7.5,3.0981,0;9.75,3.0311,0;
Duplicates	ChEBI191350
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191350.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191350.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191350.sdf