CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187714 (102118)

Formula C₂₆H₄₀O₆

MW 448.6

InChIKey CFOKTLVIDOPRCS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 71

Rotat_Bonds 20

Unbranched_Chain 8

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.19

logP 5.7784

PSA 78.9

MR 129.055

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.99947

PM7_Total_Energy_ev -5505.94056

PM7_Electronic_Energy_ev -48730.81465

PM7_Dipole_Debye 4.00028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.906

PM7_LUMO_Energy_ev -0.596

PM7_COSMO_Area_square_ang 517.3

PM7_COSMO_Volue_cubic_ang 618

PM7_Electron_Affinity_ev 0.596

PM7_Ionization_Energy_ev 8.906

PM7_Energy_Gap_ev 8.31

PM7_Global_Hardness_ev 4.155

PM7_Global_Softness_ev 0.24067388688327315

PM7_Chemical_Potential_ev -4.751

PM7_Electronigativity_ev 4.751

PM7_Back_Donation_Energy_ev -1.03875

PM7_Electrophilicity_ev 2.7162456077015644

OPENEYE_Name ethyl (5~{S},6~{E},8~{E},10~{E},12~{R},14~{Z})-5,12-diacetoxyicosa-6,8,10,14-tetraenoate

SMILES C(=CC=CC(CCCC(=O)OCC)OC(=O)C)C=CC(CC=CCCCCC)OC(=O)C

Canonical_SMILES CCCCC/C=CC[C@@H](OC(=O)C)/C=C/C=C/C=C/[C@@H](OC(=O)C)CCCC(=O)OCC

InChI 1/C26H40O6/c1-5-7-8-9-10-13-17-24(31-22(3)27)18-14-11-12-15-19-25(32-23(4)28)20-16-21-26(29)30-6-2/h10-15,18-19,24-25H,5-9,16-17,20-21H2,1-4H3

InChI_3D 1S/C26H40O6/c1-5-7-8-9-10-13-17-24(31-22(3)27)18-14-11-12-15-19-25(32-23(4)28)20-16-21-26(29)30-6-2/h10-15,18-19,24-25H,5-9,16-17,20-21H2,1-4H3/b12-11+,13-10-,18-14+,19-15+/t24-,25-/m1/s1

AuxInfo 1/0/N:14,15,12,13,19,24,22,20,16,7,1,2,8,3,4,21,17,5,6,23,18,9,10,25,26,11,27,28,29,30,31,32/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;w7;;;;s9;s10;;;s7;s8;s11;s14;s16;s18;s19s20;s21;s15;s5s17;s6s23;d9;d10;d11;s11s24;s9s25;s10s26;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;0,1.7321,0;-2,-1.7321,0;-1,5.1962,0;-1.5,4.3301,0;1.2321,2.5981,0;-2.134,-3.2321,0;-7,-1.7321,0;2.0981,3.0981,0;-2.134,-4.2321,0;-3.5,9.5263,0;-9.5,-2.5981,0;-1.5,6.0622,0;-1,3.4641,0;-6,-1.7321,0;-3,8.6603,0;-2,6.9282,0;-5,-1.7321,0;-2.5,7.7942,0;-4,-1.7321,0;-8.5,-2.5981,0;-.5,2.5981,0;-3,-1.7321,0;1.2321,1.5981,0;-1.2679,-2.7321,0;-7.5,-.866,0;-7.5,-2.5981,0;.366,3.0981,0;-3,-2.7321,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;.5,1.7321,0;-1.75,-2.1651,0;-.5,5.1962,0;-2,4.3301,0;2.3481,2.6651,0;2.5311,3.3481,0;1.8481,3.5311,0;-1.634,-4.2321,0;-2.634,-4.2321,0;-2.134,-4.7321,0;-3.933,9.2763,0;-3.067,9.7763,0;-3.75,9.9593,0;-9.5,-3.0981,0;-9.5,-2.0981,0;-10,-2.5981,0;-1.933,5.8122,0;-1.067,6.3122,0;-1.433,3.2141,0;-.567,3.7141,0;-6,-1.2321,0;-6,-2.2321,0;-2.567,8.9103,0;-3.433,8.4103,0;-2.433,6.6782,0;-1.567,7.1782,0;-5,-1.2321,0;-5,-2.2321,0;-2.067,8.0442,0;-2.933,7.5442,0;-4,-1.2321,0;-4,-2.2321,0;-8.5,-2.0981,0;-8.5,-3.0981,0;-.933,2.3481,0;-3,-1.2321,0;

Duplicates ChEBI187714

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187714.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187714.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187714.sdf

Formula	C₂₆H₄₀O₆
MW	448.6
InChIKey	CFOKTLVIDOPRCS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	71
Rotat_Bonds	20
Unbranched_Chain	8
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.19
logP	5.7784
PSA	78.9
MR	129.055
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.99947
PM7_Total_Energy_ev	-5505.94056
PM7_Electronic_Energy_ev	-48730.81465
PM7_Dipole_Debye	4.00028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.906
PM7_LUMO_Energy_ev	-0.596
PM7_COSMO_Area_square_ang	517.3
PM7_COSMO_Volue_cubic_ang	618
PM7_Electron_Affinity_ev	0.596
PM7_Ionization_Energy_ev	8.906
PM7_Energy_Gap_ev	8.31
PM7_Global_Hardness_ev	4.155
PM7_Global_Softness_ev	0.24067388688327315
PM7_Chemical_Potential_ev	-4.751
PM7_Electronigativity_ev	4.751
PM7_Back_Donation_Energy_ev	-1.03875
PM7_Electrophilicity_ev	2.7162456077015644
OPENEYE_Name	ethyl (5~{S},6~{E},8~{E},10~{E},12~{R},14~{Z})-5,12-diacetoxyicosa-6,8,10,14-tetraenoate
SMILES	C(=CC=CC(CCCC(=O)OCC)OC(=O)C)C=CC(CC=CCCCCC)OC(=O)C
Canonical_SMILES	CCCCC/C=CC[C@@H](OC(=O)C)/C=C/C=C/C=C/[C@@H](OC(=O)C)CCCC(=O)OCC
InChI	1/C26H40O6/c1-5-7-8-9-10-13-17-24(31-22(3)27)18-14-11-12-15-19-25(32-23(4)28)20-16-21-26(29)30-6-2/h10-15,18-19,24-25H,5-9,16-17,20-21H2,1-4H3
InChI_3D	1S/C26H40O6/c1-5-7-8-9-10-13-17-24(31-22(3)27)18-14-11-12-15-19-25(32-23(4)28)20-16-21-26(29)30-6-2/h10-15,18-19,24-25H,5-9,16-17,20-21H2,1-4H3/b12-11+,13-10-,18-14+,19-15+/t24-,25-/m1/s1
AuxInfo	1/0/N:14,15,12,13,19,24,22,20,16,7,1,2,8,3,4,21,17,5,6,23,18,9,10,25,26,11,27,28,29,30,31,32/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;w7;;;;s9;s10;;;s7;s8;s11;s14;s16;s18;s19s20;s21;s15;s5s17;s6s23;d9;d10;d11;s11s24;s9s25;s10s26;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;0,1.7321,0;-2,-1.7321,0;-1,5.1962,0;-1.5,4.3301,0;1.2321,2.5981,0;-2.134,-3.2321,0;-7,-1.7321,0;2.0981,3.0981,0;-2.134,-4.2321,0;-3.5,9.5263,0;-9.5,-2.5981,0;-1.5,6.0622,0;-1,3.4641,0;-6,-1.7321,0;-3,8.6603,0;-2,6.9282,0;-5,-1.7321,0;-2.5,7.7942,0;-4,-1.7321,0;-8.5,-2.5981,0;-.5,2.5981,0;-3,-1.7321,0;1.2321,1.5981,0;-1.2679,-2.7321,0;-7.5,-.866,0;-7.5,-2.5981,0;.366,3.0981,0;-3,-2.7321,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;.5,1.7321,0;-1.75,-2.1651,0;-.5,5.1962,0;-2,4.3301,0;2.3481,2.6651,0;2.5311,3.3481,0;1.8481,3.5311,0;-1.634,-4.2321,0;-2.634,-4.2321,0;-2.134,-4.7321,0;-3.933,9.2763,0;-3.067,9.7763,0;-3.75,9.9593,0;-9.5,-3.0981,0;-9.5,-2.0981,0;-10,-2.5981,0;-1.933,5.8122,0;-1.067,6.3122,0;-1.433,3.2141,0;-.567,3.7141,0;-6,-1.2321,0;-6,-2.2321,0;-2.567,8.9103,0;-3.433,8.4103,0;-2.433,6.6782,0;-1.567,7.1782,0;-5,-1.2321,0;-5,-2.2321,0;-2.067,8.0442,0;-2.933,7.5442,0;-4,-1.2321,0;-4,-2.2321,0;-8.5,-2.0981,0;-8.5,-3.0981,0;-.933,2.3481,0;-3,-1.2321,0;
Duplicates	ChEBI187714
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187714.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187714.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187714.sdf