CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185954 (100530)

Formula C₁₂H₂₀O₂

MW 196.29

InChIKey FWXDEWYURMQUOL-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 9

Unbranched_Chain 11

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 2.9

logP 3.5439

PSA 37.3

MR 60.6218

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.10761

PM7_Total_Energy_ev -2334.93705

PM7_Electronic_Energy_ev -13740.59161

PM7_Dipole_Debye 2.37718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.707

PM7_LUMO_Energy_ev -0.255

PM7_COSMO_Area_square_ang 270.69

PM7_COSMO_Volue_cubic_ang 282.64

PM7_Electron_Affinity_ev 0.255

PM7_Ionization_Energy_ev 9.707

PM7_Energy_Gap_ev 9.452

PM7_Global_Hardness_ev 4.726

PM7_Global_Softness_ev 0.21159542953872196

PM7_Chemical_Potential_ev -4.981

PM7_Electronigativity_ev 4.981

PM7_Back_Donation_Energy_ev -1.1815

PM7_Electrophilicity_ev 2.624879496402878

OPENEYE_Name (2~{E},8~{E})-dodeca-2,8-dienoic acid

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

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

InChI 1/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h4-5,10-11H,2-3,6-9H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h4-5,10-11H,2-3,6-9H2,1H3,(H,13,14)/b5-4+,11-10+

AuxInfo 1/1/N:6,10,8,3,4,9,12,11,7,2,1,5,13,14/E:(13,14)/F:6,10,8,3,4,9,12,11,7,2,1,5,14,13/rA:34nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;s2;s3;s4;s6s8;s7;s9s11;d5;s5;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:;-.5,-.866,0;1.5,-6.0622,0;2,-5.1962,0;-.5,.866,0;3,-8.6603,0;0,-1.7321,0;2,-6.9282,0;1.5,-4.3301,0;2.5,-7.7942,0;.5,-2.5981,0;1,-3.4641,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-1,-.866,0;1,-6.0622,0;2.5,-5.1962,0;3.433,-8.4103,0;2.567,-8.9103,0;3.25,-9.0933,0;.433,-1.4821,0;-.433,-1.9821,0;2.433,-6.6782,0;1.567,-7.1782,0;1.067,-4.5801,0;1.933,-4.0801,0;2.067,-8.0442,0;2.933,-7.5442,0;.933,-2.3481,0;.067,-2.8481,0;.567,-3.7141,0;1.433,-3.2141,0;-.25,2.1651,0;

Duplicates ChEBI185954

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185954.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185954.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185954.sdf

Formula	C₁₂H₂₀O₂
MW	196.29
InChIKey	FWXDEWYURMQUOL-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	9
Unbranched_Chain	11
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	2.9
logP	3.5439
PSA	37.3
MR	60.6218
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.10761
PM7_Total_Energy_ev	-2334.93705
PM7_Electronic_Energy_ev	-13740.59161
PM7_Dipole_Debye	2.37718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.707
PM7_LUMO_Energy_ev	-0.255
PM7_COSMO_Area_square_ang	270.69
PM7_COSMO_Volue_cubic_ang	282.64
PM7_Electron_Affinity_ev	0.255
PM7_Ionization_Energy_ev	9.707
PM7_Energy_Gap_ev	9.452
PM7_Global_Hardness_ev	4.726
PM7_Global_Softness_ev	0.21159542953872196
PM7_Chemical_Potential_ev	-4.981
PM7_Electronigativity_ev	4.981
PM7_Back_Donation_Energy_ev	-1.1815
PM7_Electrophilicity_ev	2.624879496402878
OPENEYE_Name	(2~{E},8~{E})-dodeca-2,8-dienoic acid
SMILES	C(=CCCCCC=CCCC)C(=O)O
Canonical_SMILES	CCC/C=C/CCCC/C=C/C(=O)O
InChI	1/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h4-5,10-11H,2-3,6-9H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h4-5,10-11H,2-3,6-9H2,1H3,(H,13,14)/b5-4+,11-10+
AuxInfo	1/1/N:6,10,8,3,4,9,12,11,7,2,1,5,13,14/E:(13,14)/F:6,10,8,3,4,9,12,11,7,2,1,5,14,13/rA:34nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;s2;s3;s4;s6s8;s7;s9s11;d5;s5;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:;-.5,-.866,0;1.5,-6.0622,0;2,-5.1962,0;-.5,.866,0;3,-8.6603,0;0,-1.7321,0;2,-6.9282,0;1.5,-4.3301,0;2.5,-7.7942,0;.5,-2.5981,0;1,-3.4641,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-1,-.866,0;1,-6.0622,0;2.5,-5.1962,0;3.433,-8.4103,0;2.567,-8.9103,0;3.25,-9.0933,0;.433,-1.4821,0;-.433,-1.9821,0;2.433,-6.6782,0;1.567,-7.1782,0;1.067,-4.5801,0;1.933,-4.0801,0;2.067,-8.0442,0;2.933,-7.5442,0;.933,-2.3481,0;.067,-2.8481,0;.567,-3.7141,0;1.433,-3.2141,0;-.25,2.1651,0;
Duplicates	ChEBI185954
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185954.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185954.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185954.sdf