CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179571 (95542)

Formula C₁₀H₁₄O₃

MW 182.22

InChIKey MZGVULWVGXGTIS-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 8

Unbranched_Chain 10

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 1.01

logP 1.9427

PSA 54.37

MR 51.2078

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.69542

PM7_Total_Energy_ev -2302.81573

PM7_Electronic_Energy_ev -11888.59455

PM7_Dipole_Debye 4.79405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.099

PM7_LUMO_Energy_ev -0.438

PM7_COSMO_Area_square_ang 238.45

PM7_COSMO_Volue_cubic_ang 242.38

PM7_Electron_Affinity_ev 0.438

PM7_Ionization_Energy_ev 10.099

PM7_Energy_Gap_ev 9.661

PM7_Global_Hardness_ev 4.8305

PM7_Global_Softness_ev 0.20701790704895973

PM7_Chemical_Potential_ev -5.2685

PM7_Electronigativity_ev 5.2685

PM7_Back_Donation_Energy_ev -1.207625

PM7_Electrophilicity_ev 2.87310757167995

OPENEYE_Name (5~{E},8~{E})-10-oxodeca-5,8-dienoic acid

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

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

InChI 1/C10H14O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h1-2,5,7,9H,3-4,6,8H2,(H,12,13)/f/h12H

InChI_3D 1S/C10H14O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h1-2,5,7,9H,3-4,6,8H2,(H,12,13)/b2-1+,7-5+

AuxInfo 1/1/N:3,4,7,8,2,10,1,9,5,6,11,12,13/E:(12,13)/F:3,4,7,8,2,10,1,9,5,6,11,13,12/rA:27nCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:w1;;w3;s1;;s2s3;s4;s6;s8s9;d5;d6;s6;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;/rC:;-.5,-.866,0;.5,-2.5981,0;0,-3.4641,0;-.5,.866,0;2,-6.9282,0;0,-1.7321,0;.5,-4.3301,0;1.5,-6.0622,0;1,-5.1962,0;-1.5,.866,0;1.5,-7.7942,0;3,-6.9282,0;.5,0,0;-1,-.866,0;1,-2.5981,0;-.5,-3.4641,0;-.25,1.299,0;.433,-1.4821,0;-.433,-1.9821,0;.933,-4.0801,0;.067,-4.5801,0;1.067,-6.3122,0;1.933,-5.8122,0;1.433,-4.9462,0;.567,-5.4462,0;3.25,-7.3612,0;

Duplicates ChEBI179571

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179571.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179571.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179571.sdf

Formula	C₁₀H₁₄O₃
MW	182.22
InChIKey	MZGVULWVGXGTIS-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	8
Unbranched_Chain	10
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	1.01
logP	1.9427
PSA	54.37
MR	51.2078
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.69542
PM7_Total_Energy_ev	-2302.81573
PM7_Electronic_Energy_ev	-11888.59455
PM7_Dipole_Debye	4.79405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.099
PM7_LUMO_Energy_ev	-0.438
PM7_COSMO_Area_square_ang	238.45
PM7_COSMO_Volue_cubic_ang	242.38
PM7_Electron_Affinity_ev	0.438
PM7_Ionization_Energy_ev	10.099
PM7_Energy_Gap_ev	9.661
PM7_Global_Hardness_ev	4.8305
PM7_Global_Softness_ev	0.20701790704895973
PM7_Chemical_Potential_ev	-5.2685
PM7_Electronigativity_ev	5.2685
PM7_Back_Donation_Energy_ev	-1.207625
PM7_Electrophilicity_ev	2.87310757167995
OPENEYE_Name	(5~{E},8~{E})-10-oxodeca-5,8-dienoic acid
SMILES	C(=CCC=CCCCC(=O)O)C=O
Canonical_SMILES	O=C/C=C/C/C=C/CCCC(=O)O
InChI	1/C10H14O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h1-2,5,7,9H,3-4,6,8H2,(H,12,13)/f/h12H
InChI_3D	1S/C10H14O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h1-2,5,7,9H,3-4,6,8H2,(H,12,13)/b2-1+,7-5+
AuxInfo	1/1/N:3,4,7,8,2,10,1,9,5,6,11,12,13/E:(12,13)/F:3,4,7,8,2,10,1,9,5,6,11,13,12/rA:27nCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:w1;;w3;s1;;s2s3;s4;s6;s8s9;d5;d6;s6;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;/rC:;-.5,-.866,0;.5,-2.5981,0;0,-3.4641,0;-.5,.866,0;2,-6.9282,0;0,-1.7321,0;.5,-4.3301,0;1.5,-6.0622,0;1,-5.1962,0;-1.5,.866,0;1.5,-7.7942,0;3,-6.9282,0;.5,0,0;-1,-.866,0;1,-2.5981,0;-.5,-3.4641,0;-.25,1.299,0;.433,-1.4821,0;-.433,-1.9821,0;.933,-4.0801,0;.067,-4.5801,0;1.067,-6.3122,0;1.933,-5.8122,0;1.433,-4.9462,0;.567,-5.4462,0;3.25,-7.3612,0;
Duplicates	ChEBI179571
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179571.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179571.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179571.sdf