CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36972 (11988)

Formula C₁₂H₁₈O₂

MW 194.27

InChIKey RDTZLVAIDUPJHK-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 8

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 1.97

logP 3.3199

PSA 37.3

MR 60.1478

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.55034

PM7_Total_Energy_ev -2307.26245

PM7_Electronic_Energy_ev -13005.90852

PM7_Dipole_Debye 2.57033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.659

PM7_LUMO_Energy_ev -0.275

PM7_COSMO_Area_square_ang 269.22

PM7_COSMO_Volue_cubic_ang 278.86

PM7_Electron_Affinity_ev 0.275

PM7_Ionization_Energy_ev 9.659

PM7_Energy_Gap_ev 9.384

PM7_Global_Hardness_ev 4.692

PM7_Global_Softness_ev 0.21312872975277067

PM7_Chemical_Potential_ev -4.967

PM7_Electronigativity_ev 4.967

PM7_Back_Donation_Energy_ev -1.173

PM7_Electrophilicity_ev 2.629058930093777

OPENEYE_Name (2~{E},6~{E},10~{E})-dodeca-2,6,10-trienoic acid

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

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

InChI 1/C12H18O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C12H18O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,13,14)/b3-2+,7-6+,11-10+

AuxInfo 1/1/N:8,3,4,10,12,6,5,11,9,2,1,7,13,14/E:(13,14)/F:8,3,4,10,12,6,5,11,9,2,1,7,14,13/rA:32nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;w5;s1;s3;s2;s4;s5s9;s6s10;d7;s7;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:;-.5,-.866,0;-7.5,-2.5981,0;-7,-1.7321,0;-3.5,-.866,0;-4,-1.7321,0;-.5,.866,0;-8.5,-2.5981,0;-1.5,-.866,0;-6,-1.7321,0;-2.5,-.866,0;-5,-1.7321,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-.25,-1.299,0;-7.25,-3.0311,0;-7.25,-1.299,0;-3.75,-.433,0;-3.75,-2.1651,0;-8.5,-2.0981,0;-8.5,-3.0981,0;-9,-2.5981,0;-1.5,-.366,0;-1.5,-1.366,0;-6,-2.2321,0;-6,-1.2321,0;-2.5,-1.366,0;-2.5,-.366,0;-5,-1.2321,0;-5,-2.2321,0;-.25,2.1651,0;

Duplicates ChEBI36972

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36972.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36972.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36972.sdf

Formula	C₁₂H₁₈O₂
MW	194.27
InChIKey	RDTZLVAIDUPJHK-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	8
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	1.97
logP	3.3199
PSA	37.3
MR	60.1478
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.55034
PM7_Total_Energy_ev	-2307.26245
PM7_Electronic_Energy_ev	-13005.90852
PM7_Dipole_Debye	2.57033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.659
PM7_LUMO_Energy_ev	-0.275
PM7_COSMO_Area_square_ang	269.22
PM7_COSMO_Volue_cubic_ang	278.86
PM7_Electron_Affinity_ev	0.275
PM7_Ionization_Energy_ev	9.659
PM7_Energy_Gap_ev	9.384
PM7_Global_Hardness_ev	4.692
PM7_Global_Softness_ev	0.21312872975277067
PM7_Chemical_Potential_ev	-4.967
PM7_Electronigativity_ev	4.967
PM7_Back_Donation_Energy_ev	-1.173
PM7_Electrophilicity_ev	2.629058930093777
OPENEYE_Name	(2~{E},6~{E},10~{E})-dodeca-2,6,10-trienoic acid
SMILES	C(=CCCC=CCCC=CC)C(=O)O
Canonical_SMILES	C/C=C/CC/C=C/CC/C=C/C(=O)O
InChI	1/C12H18O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H18O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,13,14)/b3-2+,7-6+,11-10+
AuxInfo	1/1/N:8,3,4,10,12,6,5,11,9,2,1,7,13,14/E:(13,14)/F:8,3,4,10,12,6,5,11,9,2,1,7,14,13/rA:32nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;w5;s1;s3;s2;s4;s5s9;s6s10;d7;s7;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:;-.5,-.866,0;-7.5,-2.5981,0;-7,-1.7321,0;-3.5,-.866,0;-4,-1.7321,0;-.5,.866,0;-8.5,-2.5981,0;-1.5,-.866,0;-6,-1.7321,0;-2.5,-.866,0;-5,-1.7321,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-.25,-1.299,0;-7.25,-3.0311,0;-7.25,-1.299,0;-3.75,-.433,0;-3.75,-2.1651,0;-8.5,-2.0981,0;-8.5,-3.0981,0;-9,-2.5981,0;-1.5,-.366,0;-1.5,-1.366,0;-6,-2.2321,0;-6,-1.2321,0;-2.5,-1.366,0;-2.5,-.366,0;-5,-1.2321,0;-5,-2.2321,0;-.25,2.1651,0;
Duplicates	ChEBI36972
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36972.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36972.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36972.sdf