CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191301 (105137)

Formula C₄₃H₇₄O₅

MW 671.05

InChIKey LTTZSZYLXABAOL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 122

Number_Heavy_Atoms 48

Number_Rings 0

Number_Bonds 121

Rotat_Bonds 38

Unbranched_Chain 21

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 13.27

logP 12.3971

PSA 72.83

MR 210.177

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -295.79006

PM7_Total_Energy_ev -7758.51526

PM7_Electronic_Energy_ev -98595.25821

PM7_Dipole_Debye 1.59681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.563

PM7_LUMO_Energy_ev 0.798

PM7_COSMO_Area_square_ang 679.74

PM7_COSMO_Volue_cubic_ang 1010.51

PM7_Electron_Affinity_ev -0.798

PM7_Ionization_Energy_ev 9.563

PM7_Energy_Gap_ev 10.361

PM7_Global_Hardness_ev 5.1805

PM7_Global_Softness_ev 0.19303156066016794

PM7_Chemical_Potential_ev -4.3825

PM7_Electronigativity_ev 4.3825

PM7_Back_Donation_Energy_ev -1.295125

PM7_Electrophilicity_ev 1.8537116349773188

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-octadecanoyloxy-ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoate

SMILES C(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CC/C=C/C/C=CC/C=CC/C=CC/C=CCCCCC)CO

InChI 1/C43H74O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,32,34,41,44H,3-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3

InChI_3D 1S/C43H74O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,32,34,41,44H,3-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3/b13-11-,19-17-,22-21-,28-26-,34-32-/t41-/m0/s1

AuxInfo 1/0/N:13,14,23,24,27,28,25,30,20,32,10,34,8,36,18,38,6,40,4,16,2,1,39,15,37,3,35,5,33,17,31,7,29,9,26,19,21,22,41,42,43,11,12,46,44,45,47,48/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;;s1s3;s2s4;s5s7;s6s8;s9;s10;s11;s12s19;s13;s14;s20;s21;s23s25;s24;s26;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38s39;;;s41s42;d11;d12;s41;s11s42;s12s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;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;s46;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-2,1.7321,0;0,-3.4641,0;-1.634,3.0981,0;1,-5.1962,0;-1.634,4.0981,0;2,-5.1962,0;3.1962,3,0;.9641,5.5981,0;4.5,-9.5263,0;11.6962,-11.7224,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;.5,-4.3301,0;-.7679,4.5981,0;2.5,-6.0622,0;3.6962,2.134,0;.0981,5.0981,0;4,-8.6603,0;11.1962,-10.8564,0;3,-6.9282,0;4.1962,1.268,0;3.5,-7.7942,0;10.6962,-9.9904,0;4.6962,.4019,0;10.1962,-9.1243,0;5.1962,-.4641,0;9.6962,-8.2583,0;5.6962,-1.3301,0;9.1962,-7.3923,0;6.1962,-2.1961,0;8.6962,-6.5263,0;6.6962,-3.0622,0;8.1962,-5.6602,0;7.1962,-3.9282,0;7.6962,-4.7942,0;2.1962,6.4641,0;3.1962,4.7321,0;2.6962,5.5981,0;2.1962,3,0;.9641,6.5981,0;1.6962,7.3301,0;3.6962,3.866,0;1.8301,5.0981,0;.5,0,0;-1,-.866,0;-.75,2.1651,0;1,-2.5981,0;-2.25,1.299,0;-.5,-3.4641,0;-1.201,2.8481,0;.75,-5.6292,0;-2.067,4.3481,0;2.25,-4.7631,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;11.2631,-11.9724,0;12.1292,-11.4724,0;11.9462,-12.1554,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.75,3.0311,0;-2.933,2.3481,0;.067,-4.5801,0;.933,-4.0801,0;-.5179,4.1651,0;-1.0179,5.0311,0;2.067,-6.3122,0;2.933,-5.8122,0;3.2631,1.884,0;4.1292,2.384,0;-.1519,5.5311,0;.3481,4.6651,0;4.433,-8.4103,0;3.567,-8.9103,0;11.6292,-10.6064,0;10.7631,-11.1064,0;2.567,-7.1782,0;3.433,-6.6782,0;3.7631,1.018,0;4.6292,1.518,0;3.933,-7.5442,0;3.067,-8.0442,0;11.1292,-9.7404,0;10.2631,-10.2404,0;4.2631,.1519,0;5.1292,.6519,0;10.6292,-8.8743,0;9.7631,-9.3743,0;4.7631,-.7141,0;5.6292,-.2141,0;10.1292,-8.0083,0;9.2631,-8.5083,0;5.2631,-1.5801,0;6.1292,-1.0801,0;9.6292,-7.1423,0;8.7631,-7.6423,0;5.7631,-2.4461,0;6.6292,-1.9461,0;9.1292,-6.2763,0;8.2631,-6.7763,0;6.2631,-3.3122,0;7.1292,-2.8122,0;8.6292,-5.4102,0;7.7631,-5.9102,0;6.7631,-4.1782,0;7.6292,-3.6782,0;8.1292,-4.5442,0;7.2631,-5.0442,0;2.6292,6.7141,0;1.7631,6.2141,0;2.7631,4.4821,0;3.6292,4.9821,0;3.1292,5.8481,0;1.9462,7.7631,0;

Duplicates ChEBI191301

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191301.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191301.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191301.sdf

Formula	C₄₃H₇₄O₅
MW	671.05
InChIKey	LTTZSZYLXABAOL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	122
Number_Heavy_Atoms	48
Number_Rings	0
Number_Bonds	121
Rotat_Bonds	38
Unbranched_Chain	21
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	13.27
logP	12.3971
PSA	72.83
MR	210.177
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-295.79006
PM7_Total_Energy_ev	-7758.51526
PM7_Electronic_Energy_ev	-98595.25821
PM7_Dipole_Debye	1.59681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.563
PM7_LUMO_Energy_ev	0.798
PM7_COSMO_Area_square_ang	679.74
PM7_COSMO_Volue_cubic_ang	1010.51
PM7_Electron_Affinity_ev	-0.798
PM7_Ionization_Energy_ev	9.563
PM7_Energy_Gap_ev	10.361
PM7_Global_Hardness_ev	5.1805
PM7_Global_Softness_ev	0.19303156066016794
PM7_Chemical_Potential_ev	-4.3825
PM7_Electronigativity_ev	4.3825
PM7_Back_Donation_Energy_ev	-1.295125
PM7_Electrophilicity_ev	1.8537116349773188
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-octadecanoyloxy-ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoate
SMILES	C(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CC/C=C/C/C=CC/C=CC/C=CC/C=CCCCCC)CO
InChI	1/C43H74O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,32,34,41,44H,3-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3
InChI_3D	1S/C43H74O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,32,34,41,44H,3-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3/b13-11-,19-17-,22-21-,28-26-,34-32-/t41-/m0/s1
AuxInfo	1/0/N:13,14,23,24,27,28,25,30,20,32,10,34,8,36,18,38,6,40,4,16,2,1,39,15,37,3,35,5,33,17,31,7,29,9,26,19,21,22,41,42,43,11,12,46,44,45,47,48/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;;s1s3;s2s4;s5s7;s6s8;s9;s10;s11;s12s19;s13;s14;s20;s21;s23s25;s24;s26;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38s39;;;s41s42;d11;d12;s41;s11s42;s12s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;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;s46;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-2,1.7321,0;0,-3.4641,0;-1.634,3.0981,0;1,-5.1962,0;-1.634,4.0981,0;2,-5.1962,0;3.1962,3,0;.9641,5.5981,0;4.5,-9.5263,0;11.6962,-11.7224,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;.5,-4.3301,0;-.7679,4.5981,0;2.5,-6.0622,0;3.6962,2.134,0;.0981,5.0981,0;4,-8.6603,0;11.1962,-10.8564,0;3,-6.9282,0;4.1962,1.268,0;3.5,-7.7942,0;10.6962,-9.9904,0;4.6962,.4019,0;10.1962,-9.1243,0;5.1962,-.4641,0;9.6962,-8.2583,0;5.6962,-1.3301,0;9.1962,-7.3923,0;6.1962,-2.1961,0;8.6962,-6.5263,0;6.6962,-3.0622,0;8.1962,-5.6602,0;7.1962,-3.9282,0;7.6962,-4.7942,0;2.1962,6.4641,0;3.1962,4.7321,0;2.6962,5.5981,0;2.1962,3,0;.9641,6.5981,0;1.6962,7.3301,0;3.6962,3.866,0;1.8301,5.0981,0;.5,0,0;-1,-.866,0;-.75,2.1651,0;1,-2.5981,0;-2.25,1.299,0;-.5,-3.4641,0;-1.201,2.8481,0;.75,-5.6292,0;-2.067,4.3481,0;2.25,-4.7631,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;11.2631,-11.9724,0;12.1292,-11.4724,0;11.9462,-12.1554,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.75,3.0311,0;-2.933,2.3481,0;.067,-4.5801,0;.933,-4.0801,0;-.5179,4.1651,0;-1.0179,5.0311,0;2.067,-6.3122,0;2.933,-5.8122,0;3.2631,1.884,0;4.1292,2.384,0;-.1519,5.5311,0;.3481,4.6651,0;4.433,-8.4103,0;3.567,-8.9103,0;11.6292,-10.6064,0;10.7631,-11.1064,0;2.567,-7.1782,0;3.433,-6.6782,0;3.7631,1.018,0;4.6292,1.518,0;3.933,-7.5442,0;3.067,-8.0442,0;11.1292,-9.7404,0;10.2631,-10.2404,0;4.2631,.1519,0;5.1292,.6519,0;10.6292,-8.8743,0;9.7631,-9.3743,0;4.7631,-.7141,0;5.6292,-.2141,0;10.1292,-8.0083,0;9.2631,-8.5083,0;5.2631,-1.5801,0;6.1292,-1.0801,0;9.6292,-7.1423,0;8.7631,-7.6423,0;5.7631,-2.4461,0;6.6292,-1.9461,0;9.1292,-6.2763,0;8.2631,-6.7763,0;6.2631,-3.3122,0;7.1292,-2.8122,0;8.6292,-5.4102,0;7.7631,-5.9102,0;6.7631,-4.1782,0;7.6292,-3.6782,0;8.1292,-4.5442,0;7.2631,-5.0442,0;2.6292,6.7141,0;1.7631,6.2141,0;2.7631,4.4821,0;3.6292,4.9821,0;3.1292,5.8481,0;1.9462,7.7631,0;
Duplicates	ChEBI191301
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191301.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191301.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191301.sdf