CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186726 (101225)

Formula C₁₆H₂₀O₂

MW 244.33

InChIKey PQEDBXYGXRUDBS-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 9

Unbranched_Chain 15

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 4.39

logP 3.8795

PSA 37.3

MR 77.0638

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.58876

PM7_Total_Energy_ev -2824.07518

PM7_Electronic_Energy_ev -16173.80582

PM7_Dipole_Debye 2.41387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.741

PM7_LUMO_Energy_ev -0.553

PM7_COSMO_Area_square_ang 343.84

PM7_COSMO_Volue_cubic_ang 337.64

PM7_Electron_Affinity_ev 0.553

PM7_Ionization_Energy_ev 8.741

PM7_Energy_Gap_ev 8.188

PM7_Global_Hardness_ev 4.094

PM7_Global_Softness_ev 0.24425989252564728

PM7_Chemical_Potential_ev -4.647

PM7_Electronigativity_ev 4.647

PM7_Back_Donation_Energy_ev -1.0235

PM7_Electrophilicity_ev 2.637348436736688

OPENEYE_Name (6~{E},8~{E},12~{E},14~{E})-hexadeca-6,8,12,14-tetraen-10-ynoic acid

SMILES C(#CC=CC=CCCCCC(=O)O)C=CC=CC

Canonical_SMILES C/C=C/C=C/C#C/C=C/C=C/CCCCC(=O)O

InChI 1/C16H20O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-5,8-11H,12-15H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H20O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-5,8-11H,12-15H2,1H3,(H,17,18)/b3-2+,5-4+,9-8+,11-10+

AuxInfo 1/1/N:12,9,7,5,3,1,2,4,6,8,10,13,15,16,14,11,17,18/E:(17,18)/F:12,9,7,5,3,1,2,4,6,8,10,13,15,16,14,11,18,17/rA:38nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;s2;w3;w4;s5;s6;w7;w8;;s9;s10;s11;s13;s14s15;d11;s11;s3;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;/rC:;1,0,0;-1,0,0;2,0,0;-1.5,-.866,0;2.5,.866,0;-1,-1.7321,0;3.5,.866,0;-1.5,-2.5981,0;4,1.7321,0;9,1.732,0;-1,-3.4641,0;5,1.7321,0;8,1.732,0;6,1.732,0;7,1.732,0;9.5,.866,0;9.5,2.5981,0;-1.25,.433,0;2.25,-.433,0;-2,-.866,0;2.25,1.299,0;-.5,-1.7321,0;3.75,.433,0;-2,-2.5981,0;3.75,2.1651,0;-1.433,-3.7141,0;-.567,-3.2141,0;-.75,-3.8971,0;5,2.232,0;5,1.2321,0;8,1.232,0;8,2.232,0;6,2.232,0;6,1.232,0;7,1.232,0;7,2.232,0;10,2.5981,0;

Duplicates ChEBI186726;ChEBI186766

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186726.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186726.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186726.sdf

Formula	C₁₆H₂₀O₂
MW	244.33
InChIKey	PQEDBXYGXRUDBS-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	9
Unbranched_Chain	15
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	4.39
logP	3.8795
PSA	37.3
MR	77.0638
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.58876
PM7_Total_Energy_ev	-2824.07518
PM7_Electronic_Energy_ev	-16173.80582
PM7_Dipole_Debye	2.41387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.741
PM7_LUMO_Energy_ev	-0.553
PM7_COSMO_Area_square_ang	343.84
PM7_COSMO_Volue_cubic_ang	337.64
PM7_Electron_Affinity_ev	0.553
PM7_Ionization_Energy_ev	8.741
PM7_Energy_Gap_ev	8.188
PM7_Global_Hardness_ev	4.094
PM7_Global_Softness_ev	0.24425989252564728
PM7_Chemical_Potential_ev	-4.647
PM7_Electronigativity_ev	4.647
PM7_Back_Donation_Energy_ev	-1.0235
PM7_Electrophilicity_ev	2.637348436736688
OPENEYE_Name	(6~{E},8~{E},12~{E},14~{E})-hexadeca-6,8,12,14-tetraen-10-ynoic acid
SMILES	C(#CC=CC=CCCCCC(=O)O)C=CC=CC
Canonical_SMILES	C/C=C/C=C/C#C/C=C/C=C/CCCCC(=O)O
InChI	1/C16H20O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-5,8-11H,12-15H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H20O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-5,8-11H,12-15H2,1H3,(H,17,18)/b3-2+,5-4+,9-8+,11-10+
AuxInfo	1/1/N:12,9,7,5,3,1,2,4,6,8,10,13,15,16,14,11,17,18/E:(17,18)/F:12,9,7,5,3,1,2,4,6,8,10,13,15,16,14,11,18,17/rA:38nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;s2;w3;w4;s5;s6;w7;w8;;s9;s10;s11;s13;s14s15;d11;s11;s3;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;/rC:;1,0,0;-1,0,0;2,0,0;-1.5,-.866,0;2.5,.866,0;-1,-1.7321,0;3.5,.866,0;-1.5,-2.5981,0;4,1.7321,0;9,1.732,0;-1,-3.4641,0;5,1.7321,0;8,1.732,0;6,1.732,0;7,1.732,0;9.5,.866,0;9.5,2.5981,0;-1.25,.433,0;2.25,-.433,0;-2,-.866,0;2.25,1.299,0;-.5,-1.7321,0;3.75,.433,0;-2,-2.5981,0;3.75,2.1651,0;-1.433,-3.7141,0;-.567,-3.2141,0;-.75,-3.8971,0;5,2.232,0;5,1.2321,0;8,1.232,0;8,2.232,0;6,2.232,0;6,1.232,0;7,1.232,0;7,2.232,0;10,2.5981,0;
Duplicates	ChEBI186726;ChEBI186766
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186726.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186726.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186726.sdf