CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185526 (100150)

Formula C₁₄H₁₈O₂

MW 218.3

InChIKey LQROPCHYRPLGPB-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 9

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 3.6521

PSA 37.3

MR 68.8138

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.88326

PM7_Total_Energy_ev -2551.8812

PM7_Electronic_Energy_ev -14354.08998

PM7_Dipole_Debye 1.41912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.501

PM7_LUMO_Energy_ev -0.918

PM7_COSMO_Area_square_ang 304.38

PM7_COSMO_Volue_cubic_ang 305.44

PM7_Electron_Affinity_ev 0.918

PM7_Ionization_Energy_ev 8.501

PM7_Energy_Gap_ev 7.583

PM7_Global_Hardness_ev 3.7915

PM7_Global_Softness_ev 0.2637478570486615

PM7_Chemical_Potential_ev -4.7095

PM7_Electronigativity_ev 4.7095

PM7_Back_Donation_Energy_ev -0.947875

PM7_Electrophilicity_ev 2.9248833245417383

OPENEYE_Name (5~{E},7~{E},9~{E},11~{E})-tetradeca-5,7,9,11,13-pentaenoic acid

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

Canonical_SMILES C=C/C=C/C=C/C=C/C=C/CCCC(=O)O

InChI 1/C14H18O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-10H,1,11-13H2,(H,15,16)/f/h15H

InChI_3D 1S/C14H18O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-10H,1,11-13H2,(H,15,16)/b4-3+,6-5+,8-7+,10-9+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,12,14,13,11,15,16/E:(15,16)/F:1,2,3,4,5,6,7,8,9,10,12,14,13,11,16,15/rA:34nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;s2;w3;s4;w5;s6;w7;s8;w9;;s10;s11;s12s13;d11;s11;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s12;s13;s13;s14;s14;s16;/rC:;1,0,0;1.5,.866,0;2.5,.866,0;3,1.7321,0;4,1.7321,0;4.5,2.5981,0;5.5,2.5981,0;6,3.4641,0;7,3.4641,0;9,6.9282,0;7.5,4.3301,0;8.5,6.0622,0;8,5.1962,0;10,6.9282,0;8.5,7.7942,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.25,1.299,0;2.75,.433,0;2.75,2.1651,0;4.25,1.299,0;4.25,3.0311,0;5.75,2.1651,0;5.75,3.8971,0;7.25,3.0311,0;7.067,4.5801,0;7.933,4.0801,0;8.933,5.8122,0;8.067,6.3122,0;7.567,5.4462,0;8.433,4.9462,0;8.75,8.2272,0;

Duplicates ChEBI185526

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185526.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185526.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185526.sdf

Formula	C₁₄H₁₈O₂
MW	218.3
InChIKey	LQROPCHYRPLGPB-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	9
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	3.6521
PSA	37.3
MR	68.8138
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.88326
PM7_Total_Energy_ev	-2551.8812
PM7_Electronic_Energy_ev	-14354.08998
PM7_Dipole_Debye	1.41912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.501
PM7_LUMO_Energy_ev	-0.918
PM7_COSMO_Area_square_ang	304.38
PM7_COSMO_Volue_cubic_ang	305.44
PM7_Electron_Affinity_ev	0.918
PM7_Ionization_Energy_ev	8.501
PM7_Energy_Gap_ev	7.583
PM7_Global_Hardness_ev	3.7915
PM7_Global_Softness_ev	0.2637478570486615
PM7_Chemical_Potential_ev	-4.7095
PM7_Electronigativity_ev	4.7095
PM7_Back_Donation_Energy_ev	-0.947875
PM7_Electrophilicity_ev	2.9248833245417383
OPENEYE_Name	(5~{E},7~{E},9~{E},11~{E})-tetradeca-5,7,9,11,13-pentaenoic acid
SMILES	C=CC=CC=CC=CC=CCCCC(=O)O
Canonical_SMILES	C=C/C=C/C=C/C=C/C=C/CCCC(=O)O
InChI	1/C14H18O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-10H,1,11-13H2,(H,15,16)/f/h15H
InChI_3D	1S/C14H18O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-10H,1,11-13H2,(H,15,16)/b4-3+,6-5+,8-7+,10-9+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,12,14,13,11,15,16/E:(15,16)/F:1,2,3,4,5,6,7,8,9,10,12,14,13,11,16,15/rA:34nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;s2;w3;s4;w5;s6;w7;s8;w9;;s10;s11;s12s13;d11;s11;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s12;s13;s13;s14;s14;s16;/rC:;1,0,0;1.5,.866,0;2.5,.866,0;3,1.7321,0;4,1.7321,0;4.5,2.5981,0;5.5,2.5981,0;6,3.4641,0;7,3.4641,0;9,6.9282,0;7.5,4.3301,0;8.5,6.0622,0;8,5.1962,0;10,6.9282,0;8.5,7.7942,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.25,1.299,0;2.75,.433,0;2.75,2.1651,0;4.25,1.299,0;4.25,3.0311,0;5.75,2.1651,0;5.75,3.8971,0;7.25,3.0311,0;7.067,4.5801,0;7.933,4.0801,0;8.933,5.8122,0;8.067,6.3122,0;7.567,5.4462,0;8.433,4.9462,0;8.75,8.2272,0;
Duplicates	ChEBI185526
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185526.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185526.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185526.sdf