CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37210 (12024)

Formula C₁₂H₂₀O₂

MW 196.29

InChIKey QHRHXXRXWDTFLI-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 -97.81899

PM7_Total_Energy_ev -2334.82375

PM7_Electronic_Energy_ev -14352.21275

PM7_Dipole_Debye 2.09596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.831

PM7_LUMO_Energy_ev 0.671

PM7_COSMO_Area_square_ang 257.97

PM7_COSMO_Volue_cubic_ang 284.13

PM7_Electron_Affinity_ev -0.671

PM7_Ionization_Energy_ev 9.831

PM7_Energy_Gap_ev 10.502

PM7_Global_Hardness_ev 5.251

PM7_Global_Softness_ev 0.19043991620643688

PM7_Chemical_Potential_ev -4.58

PM7_Electronigativity_ev 4.58

PM7_Back_Donation_Energy_ev -1.31275

PM7_Electrophilicity_ev 1.9973719291563512

OPENEYE_Name (3~{Z},6~{Z})-dodeca-3,6-dienoic acid

SMILES C(=CCC(=O)O)CC=CCCCCC

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

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

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

AuxInfo 1/1/N:6,10,12,11,9,4,2,7,1,3,8,5,13,14/E:(13,14)/F:6,10,12,11,9,4,2,7,1,3,8,5,14,13/rA:34nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3s5;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;4.5,2.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;3.5,2.5981,0;1.5,2.5981,0;2.5,2.5981,0;0,-3.4641,0;1.5,-2.5981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;3.5,3.0981,0;3.5,2.0981,0;1.5,2.0981,0;1.5,3.0981,0;2.5,3.0981,0;2.5,2.0981,0;1.75,-3.0311,0;

Duplicates ChEBI37210

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37210.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37210.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37210.sdf

Formula	C₁₂H₂₀O₂
MW	196.29
InChIKey	QHRHXXRXWDTFLI-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	-97.81899
PM7_Total_Energy_ev	-2334.82375
PM7_Electronic_Energy_ev	-14352.21275
PM7_Dipole_Debye	2.09596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.831
PM7_LUMO_Energy_ev	0.671
PM7_COSMO_Area_square_ang	257.97
PM7_COSMO_Volue_cubic_ang	284.13
PM7_Electron_Affinity_ev	-0.671
PM7_Ionization_Energy_ev	9.831
PM7_Energy_Gap_ev	10.502
PM7_Global_Hardness_ev	5.251
PM7_Global_Softness_ev	0.19043991620643688
PM7_Chemical_Potential_ev	-4.58
PM7_Electronigativity_ev	4.58
PM7_Back_Donation_Energy_ev	-1.31275
PM7_Electrophilicity_ev	1.9973719291563512
OPENEYE_Name	(3~{Z},6~{Z})-dodeca-3,6-dienoic acid
SMILES	C(=CCC(=O)O)CC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CCC(=O)O
InChI	1/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h6-7,9-10H,2-5,8,11H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h6-7,9-10H,2-5,8,11H2,1H3,(H,13,14)/b7-6-,10-9-
AuxInfo	1/1/N:6,10,12,11,9,4,2,7,1,3,8,5,13,14/E:(13,14)/F:6,10,12,11,9,4,2,7,1,3,8,5,14,13/rA:34nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3s5;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;4.5,2.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;3.5,2.5981,0;1.5,2.5981,0;2.5,2.5981,0;0,-3.4641,0;1.5,-2.5981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;3.5,3.0981,0;3.5,2.0981,0;1.5,2.0981,0;1.5,3.0981,0;2.5,3.0981,0;2.5,2.0981,0;1.75,-3.0311,0;
Duplicates	ChEBI37210
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37210.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37210.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37210.sdf