CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15559 (4970)

Formula C₂₀H₃₀O₃

MW 318.46

InChIKey YGJTUEISKATQSM-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 52

Rotat_Bonds 15

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.61

logP 5.3957

PSA 54.37

MR 98.3298

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.65462

PM7_Total_Energy_ev -3747.30875

PM7_Electronic_Energy_ev -29157.73841

PM7_Dipole_Debye 2.96067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.546

PM7_LUMO_Energy_ev -0.649

PM7_COSMO_Area_square_ang 383.14

PM7_COSMO_Volue_cubic_ang 444.93

PM7_Electron_Affinity_ev 0.649

PM7_Ionization_Energy_ev 9.546

PM7_Energy_Gap_ev 8.897

PM7_Global_Hardness_ev 4.4485

PM7_Global_Softness_ev 0.22479487467685738

PM7_Chemical_Potential_ev -5.0975

PM7_Electronigativity_ev 5.0975

PM7_Back_Donation_Energy_ev -1.112125

PM7_Electrophilicity_ev 2.9205919130043836

OPENEYE_Name (5~{Z},8~{Z},11~{Z},13~{E})-15-oxoicosa-5,8,11,13-tetraenoic acid

SMILES C(=CC(=O)CCCCC)C=CCC=CCC=CCCCC(=O)O

Canonical_SMILES CCCCCC(=O)/C=C/C=CC/C=CC/C=CCCCC(=O)O

InChI 1/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+

AuxInfo 1/1/N:11,17,20,6,5,13,12,7,4,8,3,14,19,1,18,15,2,16,9,10,21,22,23/E:(22,23)/F:11,17,20,6,5,13,12,7,4,8,3,14,19,1,18,15,2,16,9,10,21,23,22/rA:53nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;;w5;;w7;s2;;;s4s5;s6s7;s8;s9;s10;s11;s14s16;s15;s17s19;d9;d10;s10;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-1,3.4641,0;-.5,4.3301,0;-1.5,6.0622,0;-1,6.9282,0;-1.5,-.866,0;-3,10.3923,0;-4,-5.1962,0;-.5,2.5981,0;-1,5.1962,0;-1.5,7.7942,0;-2,-1.7321,0;-2.5,9.5263,0;-3.5,-4.3301,0;-2,8.6603,0;-2.5,-2.5981,0;-3,-3.4641,0;-2,0,0;-2.5,11.2583,0;-4,10.3923,0;.5,0,0;-.25,-1.299,0;-1,.866,0;.5,1.7321,0;-1.5,3.4641,0;0,4.3301,0;-2,6.0622,0;-.5,6.9282,0;-3.567,-5.4462,0;-4.433,-4.9462,0;-4.25,-5.6292,0;-.933,2.3481,0;-.067,2.8481,0;-1.433,4.9462,0;-.567,5.4462,0;-1.933,7.5442,0;-1.067,8.0442,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.067,9.7763,0;-2.933,9.2763,0;-3.933,-4.0801,0;-3.067,-4.5801,0;-2.433,8.4103,0;-1.567,8.9103,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-2.567,-3.7141,0;-3.433,-3.2141,0;-4.25,10.8253,0;

Duplicates ChEBI15559

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15559.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15559.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15559.sdf

Formula	C₂₀H₃₀O₃
MW	318.46
InChIKey	YGJTUEISKATQSM-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	52
Rotat_Bonds	15
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.61
logP	5.3957
PSA	54.37
MR	98.3298
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.65462
PM7_Total_Energy_ev	-3747.30875
PM7_Electronic_Energy_ev	-29157.73841
PM7_Dipole_Debye	2.96067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.546
PM7_LUMO_Energy_ev	-0.649
PM7_COSMO_Area_square_ang	383.14
PM7_COSMO_Volue_cubic_ang	444.93
PM7_Electron_Affinity_ev	0.649
PM7_Ionization_Energy_ev	9.546
PM7_Energy_Gap_ev	8.897
PM7_Global_Hardness_ev	4.4485
PM7_Global_Softness_ev	0.22479487467685738
PM7_Chemical_Potential_ev	-5.0975
PM7_Electronigativity_ev	5.0975
PM7_Back_Donation_Energy_ev	-1.112125
PM7_Electrophilicity_ev	2.9205919130043836
OPENEYE_Name	(5~{Z},8~{Z},11~{Z},13~{E})-15-oxoicosa-5,8,11,13-tetraenoic acid
SMILES	C(=CC(=O)CCCCC)C=CCC=CCC=CCCCC(=O)O
Canonical_SMILES	CCCCCC(=O)/C=C/C=CC/C=CC/C=CCCCC(=O)O
InChI	1/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+
AuxInfo	1/1/N:11,17,20,6,5,13,12,7,4,8,3,14,19,1,18,15,2,16,9,10,21,22,23/E:(22,23)/F:11,17,20,6,5,13,12,7,4,8,3,14,19,1,18,15,2,16,9,10,21,23,22/rA:53nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;;w5;;w7;s2;;;s4s5;s6s7;s8;s9;s10;s11;s14s16;s15;s17s19;d9;d10;s10;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-1,3.4641,0;-.5,4.3301,0;-1.5,6.0622,0;-1,6.9282,0;-1.5,-.866,0;-3,10.3923,0;-4,-5.1962,0;-.5,2.5981,0;-1,5.1962,0;-1.5,7.7942,0;-2,-1.7321,0;-2.5,9.5263,0;-3.5,-4.3301,0;-2,8.6603,0;-2.5,-2.5981,0;-3,-3.4641,0;-2,0,0;-2.5,11.2583,0;-4,10.3923,0;.5,0,0;-.25,-1.299,0;-1,.866,0;.5,1.7321,0;-1.5,3.4641,0;0,4.3301,0;-2,6.0622,0;-.5,6.9282,0;-3.567,-5.4462,0;-4.433,-4.9462,0;-4.25,-5.6292,0;-.933,2.3481,0;-.067,2.8481,0;-1.433,4.9462,0;-.567,5.4462,0;-1.933,7.5442,0;-1.067,8.0442,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.067,9.7763,0;-2.933,9.2763,0;-3.933,-4.0801,0;-3.067,-4.5801,0;-2.433,8.4103,0;-1.567,8.9103,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-2.567,-3.7141,0;-3.433,-3.2141,0;-4.25,10.8253,0;
Duplicates	ChEBI15559
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15559.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15559.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15559.sdf