CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187865 (102261)

Formula C₁₆H₂₄O₄

MW 280.36

InChIKey YQFHNRBXJBNOLE-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 12

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.32

logP 3.9909

PSA 63.6

MR 80.6608

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.26666

PM7_Total_Energy_ev -3470.75043

PM7_Electronic_Energy_ev -23277.40477

PM7_Dipole_Debye 4.13352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.289

PM7_LUMO_Energy_ev -1.105

PM7_COSMO_Area_square_ang 359.69

PM7_COSMO_Volue_cubic_ang 381.99

PM7_Electron_Affinity_ev 1.105

PM7_Ionization_Energy_ev 9.289

PM7_Energy_Gap_ev 8.184

PM7_Global_Hardness_ev 4.092

PM7_Global_Softness_ev 0.24437927663734116

PM7_Chemical_Potential_ev -5.197

PM7_Electronigativity_ev 5.197

PM7_Back_Donation_Energy_ev -1.023

PM7_Electrophilicity_ev 3.3001966031280547

OPENEYE_Name (2~{E},4~{Z},6~{E})-5-acetoxytetradeca-2,4,6-trienoic acid

SMILES C(=CC(=O)O)C=C(C=CCCCCCCC)OC(=O)C

Canonical_SMILES CC(=O)O/C(=CC=CC(=O)O)/C=C/CCCCCCC

InChI 1/C16H24O4/c1-3-4-5-6-7-8-9-11-15(20-14(2)17)12-10-13-16(18)19/h9-13H,3-8H2,1-2H3,(H,18,19)/f/h18H

InChI_3D 1S/C16H24O4/c1-3-4-5-6-7-8-9-11-15(20-14(2)17)12-10-13-16(18)19/h9-13H,3-8H2,1-2H3,(H,18,19)/b11-9+,13-10+,15-12-

AuxInfo 1/1/N:10,9,12,14,16,15,13,11,5,1,4,3,2,8,6,7,18,17,19,20/E:(18,19)/F:10,9,12,14,16,15,13,11,5,1,4,3,2,8,6,7,18,19,17,20/rA:44nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;w4;w3s4;s2;;s8;;s5;s10;s11;s12;s13;s14s15;d7;d8;s7;s6s8;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;/rC:;-.5,-.866,0;-.5,.866,0;1,1.7321,0;1.5,2.5981,0;0,1.7321,0;0,-1.7321,0;-1.5,2.5981,0;-2,3.4641,0;8.5,2.5981,0;2.5,2.5981,0;7.5,2.5981,0;3.5,2.5981,0;6.5,2.5981,0;4.5,2.5981,0;5.5,2.5981,0;1,-1.7321,0;-2,1.7321,0;-.5,-2.5981,0;-.5,2.5981,0;.5,0,0;-1,-.866,0;-1,.866,0;1.25,1.299,0;1.25,3.0311,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.25,3.8971,0;8.5,2.0981,0;8.5,3.0981,0;9,2.5981,0;2.5,2.0981,0;2.5,3.0981,0;7.5,3.0981,0;7.5,2.0981,0;3.5,2.0981,0;3.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;4.5,2.0981,0;4.5,3.0981,0;5.5,3.0981,0;5.5,2.0981,0;-.25,-3.0311,0;

Duplicates ChEBI187865

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187865.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187865.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187865.sdf

Formula	C₁₆H₂₄O₄
MW	280.36
InChIKey	YQFHNRBXJBNOLE-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	12
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.32
logP	3.9909
PSA	63.6
MR	80.6608
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.26666
PM7_Total_Energy_ev	-3470.75043
PM7_Electronic_Energy_ev	-23277.40477
PM7_Dipole_Debye	4.13352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.289
PM7_LUMO_Energy_ev	-1.105
PM7_COSMO_Area_square_ang	359.69
PM7_COSMO_Volue_cubic_ang	381.99
PM7_Electron_Affinity_ev	1.105
PM7_Ionization_Energy_ev	9.289
PM7_Energy_Gap_ev	8.184
PM7_Global_Hardness_ev	4.092
PM7_Global_Softness_ev	0.24437927663734116
PM7_Chemical_Potential_ev	-5.197
PM7_Electronigativity_ev	5.197
PM7_Back_Donation_Energy_ev	-1.023
PM7_Electrophilicity_ev	3.3001966031280547
OPENEYE_Name	(2~{E},4~{Z},6~{E})-5-acetoxytetradeca-2,4,6-trienoic acid
SMILES	C(=CC(=O)O)C=C(C=CCCCCCCC)OC(=O)C
Canonical_SMILES	CC(=O)O/C(=CC=CC(=O)O)/C=C/CCCCCCC
InChI	1/C16H24O4/c1-3-4-5-6-7-8-9-11-15(20-14(2)17)12-10-13-16(18)19/h9-13H,3-8H2,1-2H3,(H,18,19)/f/h18H
InChI_3D	1S/C16H24O4/c1-3-4-5-6-7-8-9-11-15(20-14(2)17)12-10-13-16(18)19/h9-13H,3-8H2,1-2H3,(H,18,19)/b11-9+,13-10+,15-12-
AuxInfo	1/1/N:10,9,12,14,16,15,13,11,5,1,4,3,2,8,6,7,18,17,19,20/E:(18,19)/F:10,9,12,14,16,15,13,11,5,1,4,3,2,8,6,7,18,19,17,20/rA:44nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;w4;w3s4;s2;;s8;;s5;s10;s11;s12;s13;s14s15;d7;d8;s7;s6s8;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;/rC:;-.5,-.866,0;-.5,.866,0;1,1.7321,0;1.5,2.5981,0;0,1.7321,0;0,-1.7321,0;-1.5,2.5981,0;-2,3.4641,0;8.5,2.5981,0;2.5,2.5981,0;7.5,2.5981,0;3.5,2.5981,0;6.5,2.5981,0;4.5,2.5981,0;5.5,2.5981,0;1,-1.7321,0;-2,1.7321,0;-.5,-2.5981,0;-.5,2.5981,0;.5,0,0;-1,-.866,0;-1,.866,0;1.25,1.299,0;1.25,3.0311,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.25,3.8971,0;8.5,2.0981,0;8.5,3.0981,0;9,2.5981,0;2.5,2.0981,0;2.5,3.0981,0;7.5,3.0981,0;7.5,2.0981,0;3.5,2.0981,0;3.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;4.5,2.0981,0;4.5,3.0981,0;5.5,3.0981,0;5.5,2.0981,0;-.25,-3.0311,0;
Duplicates	ChEBI187865
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187865.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187865.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187865.sdf