CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37212 (12025)

Formula C₁₂H₂₀O₂

MW 196.29

InChIKey RFHKVLKBWQIQDY-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 -99.02364

PM7_Total_Energy_ev -2334.86671

PM7_Electronic_Energy_ev -14507.21042

PM7_Dipole_Debye 2.00252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.823

PM7_LUMO_Energy_ev -0.187

PM7_COSMO_Area_square_ang 254.55

PM7_COSMO_Volue_cubic_ang 286.94

PM7_Electron_Affinity_ev 0.187

PM7_Ionization_Energy_ev 9.823

PM7_Energy_Gap_ev 9.636

PM7_Global_Hardness_ev 4.818

PM7_Global_Softness_ev 0.20755500207555003

PM7_Chemical_Potential_ev -5.005

PM7_Electronigativity_ev 5.005

PM7_Back_Donation_Energy_ev -1.2045

PM7_Electrophilicity_ev 2.59962899543379

OPENEYE_Name (2~{E},6~{Z})-dodeca-2,6-dienoic acid

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

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

InChI 1/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h6-7,10-11H,2-5,8-9H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h6-7,10-11H,2-5,8-9H2,1H3,(H,13,14)/b7-6-,11-10+

AuxInfo 1/1/N:6,10,12,11,9,4,3,8,7,2,1,5,13,14/E:(13,14)/F:6,10,12,11,9,4,3,8,7,2,1,5,14,13/rA:34nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;s2;s3s7;s4;s6;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;1,-3.4641,0;.5,-4.3301,0;-.5,.866,0;3,-8.6603,0;0,-1.7321,0;.5,-2.5981,0;1,-5.1962,0;2.5,-7.7942,0;1.5,-6.0622,0;2,-6.9282,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-1,-.866,0;1.5,-3.4641,0;0,-4.3301,0;3.433,-8.4103,0;2.567,-8.9103,0;3.25,-9.0933,0;.433,-1.4821,0;-.433,-1.9821,0;.067,-2.8481,0;.933,-2.3481,0;1.433,-4.9462,0;.567,-5.4462,0;2.067,-8.0442,0;2.933,-7.5442,0;1.933,-5.8122,0;1.067,-6.3122,0;1.567,-7.1782,0;2.433,-6.6782,0;-.25,2.1651,0;

Duplicates ChEBI37212

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37212.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37212.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37212.sdf

Formula	C₁₂H₂₀O₂
MW	196.29
InChIKey	RFHKVLKBWQIQDY-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	-99.02364
PM7_Total_Energy_ev	-2334.86671
PM7_Electronic_Energy_ev	-14507.21042
PM7_Dipole_Debye	2.00252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.823
PM7_LUMO_Energy_ev	-0.187
PM7_COSMO_Area_square_ang	254.55
PM7_COSMO_Volue_cubic_ang	286.94
PM7_Electron_Affinity_ev	0.187
PM7_Ionization_Energy_ev	9.823
PM7_Energy_Gap_ev	9.636
PM7_Global_Hardness_ev	4.818
PM7_Global_Softness_ev	0.20755500207555003
PM7_Chemical_Potential_ev	-5.005
PM7_Electronigativity_ev	5.005
PM7_Back_Donation_Energy_ev	-1.2045
PM7_Electrophilicity_ev	2.59962899543379
OPENEYE_Name	(2~{E},6~{Z})-dodeca-2,6-dienoic acid
SMILES	C(=CCCC=CCCCCC)C(=O)O
Canonical_SMILES	CCCCC/C=CCC/C=C/C(=O)O
InChI	1/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h6-7,10-11H,2-5,8-9H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h6-7,10-11H,2-5,8-9H2,1H3,(H,13,14)/b7-6-,11-10+
AuxInfo	1/1/N:6,10,12,11,9,4,3,8,7,2,1,5,13,14/E:(13,14)/F:6,10,12,11,9,4,3,8,7,2,1,5,14,13/rA:34nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;s2;s3s7;s4;s6;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;1,-3.4641,0;.5,-4.3301,0;-.5,.866,0;3,-8.6603,0;0,-1.7321,0;.5,-2.5981,0;1,-5.1962,0;2.5,-7.7942,0;1.5,-6.0622,0;2,-6.9282,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-1,-.866,0;1.5,-3.4641,0;0,-4.3301,0;3.433,-8.4103,0;2.567,-8.9103,0;3.25,-9.0933,0;.433,-1.4821,0;-.433,-1.9821,0;.067,-2.8481,0;.933,-2.3481,0;1.433,-4.9462,0;.567,-5.4462,0;2.067,-8.0442,0;2.933,-7.5442,0;1.933,-5.8122,0;1.067,-6.3122,0;1.567,-7.1782,0;2.433,-6.6782,0;-.25,2.1651,0;
Duplicates	ChEBI37212
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37212.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37212.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37212.sdf