CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184267 (99003)

Formula C₁₂H₂₀O₂

MW 196.29

InChIKey DAOYHEHYLCLGOY-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 -99.91526

PM7_Total_Energy_ev -2334.99718

PM7_Electronic_Energy_ev -13376.10959

PM7_Dipole_Debye 1.5778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.007

PM7_LUMO_Energy_ev 0.197

PM7_COSMO_Area_square_ang 276.38

PM7_COSMO_Volue_cubic_ang 279.24

PM7_Electron_Affinity_ev -0.197

PM7_Ionization_Energy_ev 9.007

PM7_Energy_Gap_ev 9.204

PM7_Global_Hardness_ev 4.602

PM7_Global_Softness_ev 0.21729682746631898

PM7_Chemical_Potential_ev -4.405

PM7_Electronigativity_ev 4.405

PM7_Back_Donation_Energy_ev -1.1505

PM7_Electrophilicity_ev 2.10821653628857

OPENEYE_Name (7~{Z},9~{E})-dodeca-7,9-dienoic acid

SMILES C(=CCC)C=CCCCCCC(=O)O

Canonical_SMILES CC/C=C/C=CCCCCCC(=O)O

InChI 1/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h3-6H,2,7-11H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h3-6H,2,7-11H2,1H3,(H,13,14)/b4-3+,6-5-

AuxInfo 1/1/N:6,7,3,1,2,4,8,10,12,11,9,5,13,14/E:(13,14)/F:6,7,3,1,2,4,8,10,12,11,9,5,14,13/rA:34nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;s3s6;s4;s5;s8;s9;s10s11;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;-.5,.866,0;0,-1.7321,0;-3,-6.9282,0;-2.5,.866,0;-1.5,.866,0;-.5,-2.5981,0;-2.5,-6.0622,0;-1,-3.4641,0;-2,-5.1962,0;-1.5,-4.3301,0;-4,-6.9282,0;-2.5,-7.7942,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-1.5,1.366,0;-1.5,.366,0;-.067,-2.8481,0;-.933,-2.3481,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-.567,-3.7141,0;-1.433,-3.2141,0;-2.433,-4.9462,0;-1.567,-5.4462,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-2.75,-8.2272,0;

Duplicates ChEBI184267

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184267.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184267.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184267.sdf

Formula	C₁₂H₂₀O₂
MW	196.29
InChIKey	DAOYHEHYLCLGOY-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	-99.91526
PM7_Total_Energy_ev	-2334.99718
PM7_Electronic_Energy_ev	-13376.10959
PM7_Dipole_Debye	1.5778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.007
PM7_LUMO_Energy_ev	0.197
PM7_COSMO_Area_square_ang	276.38
PM7_COSMO_Volue_cubic_ang	279.24
PM7_Electron_Affinity_ev	-0.197
PM7_Ionization_Energy_ev	9.007
PM7_Energy_Gap_ev	9.204
PM7_Global_Hardness_ev	4.602
PM7_Global_Softness_ev	0.21729682746631898
PM7_Chemical_Potential_ev	-4.405
PM7_Electronigativity_ev	4.405
PM7_Back_Donation_Energy_ev	-1.1505
PM7_Electrophilicity_ev	2.10821653628857
OPENEYE_Name	(7~{Z},9~{E})-dodeca-7,9-dienoic acid
SMILES	C(=CCC)C=CCCCCCC(=O)O
Canonical_SMILES	CC/C=C/C=CCCCCCC(=O)O
InChI	1/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h3-6H,2,7-11H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h3-6H,2,7-11H2,1H3,(H,13,14)/b4-3+,6-5-
AuxInfo	1/1/N:6,7,3,1,2,4,8,10,12,11,9,5,13,14/E:(13,14)/F:6,7,3,1,2,4,8,10,12,11,9,5,14,13/rA:34nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;s3s6;s4;s5;s8;s9;s10s11;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;-.5,.866,0;0,-1.7321,0;-3,-6.9282,0;-2.5,.866,0;-1.5,.866,0;-.5,-2.5981,0;-2.5,-6.0622,0;-1,-3.4641,0;-2,-5.1962,0;-1.5,-4.3301,0;-4,-6.9282,0;-2.5,-7.7942,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-1.5,1.366,0;-1.5,.366,0;-.067,-2.8481,0;-.933,-2.3481,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-.567,-3.7141,0;-1.433,-3.2141,0;-2.433,-4.9462,0;-1.567,-5.4462,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-2.75,-8.2272,0;
Duplicates	ChEBI184267
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184267.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184267.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184267.sdf