CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191878 (105600)

Formula C₁₂H₂₀O₂

MW 196.29

InChIKey RIRWUBGRKQQBBQ-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 3.04

logP 3.5439

PSA 37.3

MR 60.6218

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.39432

PM7_Total_Energy_ev -2335.12057

PM7_Electronic_Energy_ev -13031.17943

PM7_Dipole_Debye 1.98769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.967

PM7_LUMO_Energy_ev 0.231

PM7_COSMO_Area_square_ang 280.82

PM7_COSMO_Volue_cubic_ang 278.96

PM7_Electron_Affinity_ev -0.231

PM7_Ionization_Energy_ev 8.967

PM7_Energy_Gap_ev 9.198

PM7_Global_Hardness_ev 4.599

PM7_Global_Softness_ev 0.21743857360295715

PM7_Chemical_Potential_ev -4.368

PM7_Electronigativity_ev 4.368

PM7_Back_Donation_Energy_ev -1.14975

PM7_Electrophilicity_ev 2.0743013698630137

OPENEYE_Name (8~{E},10~{E})-dodeca-8,10-dienoic acid

SMILES C(=CC)C=CCCCCCCC(=O)O

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

InChI 1/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-5H,6-11H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-5H,6-11H2,1H3,(H,13,14)/b3-2+,5-4+

AuxInfo 1/1/N:6,3,1,2,4,7,9,11,12,10,8,5,13,14/E:(13,14)/F:6,3,1,2,4,7,9,11,12,10,8,5,14,13/rA:34nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;s3;s4;s5;s7;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;-3.5,-7.7942,0;0,1.7321,0;-.5,-2.5981,0;-3,-6.9282,0;-1,-3.4641,0;-2.5,-6.0622,0;-1.5,-4.3301,0;-2,-5.1962,0;-4.5,-7.7942,0;-3,-8.6603,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.067,-2.8481,0;-.933,-2.3481,0;-3.433,-6.6782,0;-2.567,-7.1782,0;-.567,-3.7141,0;-1.433,-3.2141,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-2.433,-4.9462,0;-1.567,-5.4462,0;-3.25,-9.0933,0;

Duplicates ChEBI191878

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191878.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191878.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191878.sdf

Formula	C₁₂H₂₀O₂
MW	196.29
InChIKey	RIRWUBGRKQQBBQ-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	3.04
logP	3.5439
PSA	37.3
MR	60.6218
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.39432
PM7_Total_Energy_ev	-2335.12057
PM7_Electronic_Energy_ev	-13031.17943
PM7_Dipole_Debye	1.98769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.967
PM7_LUMO_Energy_ev	0.231
PM7_COSMO_Area_square_ang	280.82
PM7_COSMO_Volue_cubic_ang	278.96
PM7_Electron_Affinity_ev	-0.231
PM7_Ionization_Energy_ev	8.967
PM7_Energy_Gap_ev	9.198
PM7_Global_Hardness_ev	4.599
PM7_Global_Softness_ev	0.21743857360295715
PM7_Chemical_Potential_ev	-4.368
PM7_Electronigativity_ev	4.368
PM7_Back_Donation_Energy_ev	-1.14975
PM7_Electrophilicity_ev	2.0743013698630137
OPENEYE_Name	(8~{E},10~{E})-dodeca-8,10-dienoic acid
SMILES	C(=CC)C=CCCCCCCC(=O)O
Canonical_SMILES	C/C=C/C=C/CCCCCCC(=O)O
InChI	1/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-5H,6-11H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-5H,6-11H2,1H3,(H,13,14)/b3-2+,5-4+
AuxInfo	1/1/N:6,3,1,2,4,7,9,11,12,10,8,5,13,14/E:(13,14)/F:6,3,1,2,4,7,9,11,12,10,8,5,14,13/rA:34nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;s3;s4;s5;s7;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;-3.5,-7.7942,0;0,1.7321,0;-.5,-2.5981,0;-3,-6.9282,0;-1,-3.4641,0;-2.5,-6.0622,0;-1.5,-4.3301,0;-2,-5.1962,0;-4.5,-7.7942,0;-3,-8.6603,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.067,-2.8481,0;-.933,-2.3481,0;-3.433,-6.6782,0;-2.567,-7.1782,0;-.567,-3.7141,0;-1.433,-3.2141,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-2.433,-4.9462,0;-1.567,-5.4462,0;-3.25,-9.0933,0;
Duplicates	ChEBI191878
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191878.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191878.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191878.sdf