CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192143 (105805)

Formula C₁₀H₁₆O₂

MW 168.24

InChIKey PPOWOHYQDRHGKT-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 7

Unbranched_Chain 9

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 1.91

logP 2.7637

PSA 37.3

MR 51.0078

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.80078

PM7_Total_Energy_ev -2035.17279

PM7_Electronic_Energy_ev -10414.65739

PM7_Dipole_Debye 2.14758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.167

PM7_LUMO_Energy_ev 0.029

PM7_COSMO_Area_square_ang 240.77

PM7_COSMO_Volue_cubic_ang 235.21

PM7_Electron_Affinity_ev -0.029

PM7_Ionization_Energy_ev 9.167

PM7_Energy_Gap_ev 9.196

PM7_Global_Hardness_ev 4.598

PM7_Global_Softness_ev 0.21748586341887777

PM7_Chemical_Potential_ev -4.569

PM7_Electronigativity_ev 4.569

PM7_Back_Donation_Energy_ev -1.1495

PM7_Electrophilicity_ev 2.2700914528055676

OPENEYE_Name (4~{E},6~{E})-deca-4,6-dienoic acid

SMILES C(=CCCC(=O)O)C=CCCC

Canonical_SMILES CCC/C=C/C=C/CCC(=O)O

InChI 1/C10H16O2/c1-2-3-4-5-6-7-8-9-10(11)12/h4-7H,2-3,8-9H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H16O2/c1-2-3-4-5-6-7-8-9-10(11)12/h4-7H,2-3,8-9H2,1H3,(H,11,12)/b5-4+,7-6+

AuxInfo 1/1/N:6,10,8,4,2,1,3,7,9,5,11,12/E:(11,12)/F:6,10,8,4,2,1,3,7,9,5,12,11/rA:28nCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;s3;s4;s5s7;s6s8;d5;s5;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;1,3.4641,0;-3,-3.4641,0;0,1.7321,0;-2,-1.7321,0;.5,2.5981,0;-2.5,-2.5981,0;2,3.4641,0;.5,4.3301,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;-.433,1.9821,0;.433,1.4821,0;-2.433,-1.4821,0;-1.567,-1.9821,0;.933,2.3481,0;.067,2.8481,0;-2.067,-2.8481,0;-2.933,-2.3481,0;.75,4.7631,0;

Duplicates ChEBI192143

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192143.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192143.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192143.sdf

Formula	C₁₀H₁₆O₂
MW	168.24
InChIKey	PPOWOHYQDRHGKT-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	7
Unbranched_Chain	9
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	1.91
logP	2.7637
PSA	37.3
MR	51.0078
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.80078
PM7_Total_Energy_ev	-2035.17279
PM7_Electronic_Energy_ev	-10414.65739
PM7_Dipole_Debye	2.14758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.167
PM7_LUMO_Energy_ev	0.029
PM7_COSMO_Area_square_ang	240.77
PM7_COSMO_Volue_cubic_ang	235.21
PM7_Electron_Affinity_ev	-0.029
PM7_Ionization_Energy_ev	9.167
PM7_Energy_Gap_ev	9.196
PM7_Global_Hardness_ev	4.598
PM7_Global_Softness_ev	0.21748586341887777
PM7_Chemical_Potential_ev	-4.569
PM7_Electronigativity_ev	4.569
PM7_Back_Donation_Energy_ev	-1.1495
PM7_Electrophilicity_ev	2.2700914528055676
OPENEYE_Name	(4~{E},6~{E})-deca-4,6-dienoic acid
SMILES	C(=CCCC(=O)O)C=CCCC
Canonical_SMILES	CCC/C=C/C=C/CCC(=O)O
InChI	1/C10H16O2/c1-2-3-4-5-6-7-8-9-10(11)12/h4-7H,2-3,8-9H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H16O2/c1-2-3-4-5-6-7-8-9-10(11)12/h4-7H,2-3,8-9H2,1H3,(H,11,12)/b5-4+,7-6+
AuxInfo	1/1/N:6,10,8,4,2,1,3,7,9,5,11,12/E:(11,12)/F:6,10,8,4,2,1,3,7,9,5,12,11/rA:28nCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;s3;s4;s5s7;s6s8;d5;s5;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;1,3.4641,0;-3,-3.4641,0;0,1.7321,0;-2,-1.7321,0;.5,2.5981,0;-2.5,-2.5981,0;2,3.4641,0;.5,4.3301,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;-.433,1.9821,0;.433,1.4821,0;-2.433,-1.4821,0;-1.567,-1.9821,0;.933,2.3481,0;.067,2.8481,0;-2.067,-2.8481,0;-2.933,-2.3481,0;.75,4.7631,0;
Duplicates	ChEBI192143
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192143.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192143.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192143.sdf