CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187784 (102189)

Formula C₁₂H₂₀O₂

MW 196.29

InChIKey FJEBEOYAPDCMES-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 -100.70701

PM7_Total_Energy_ev -2335.01342

PM7_Electronic_Energy_ev -13635.60118

PM7_Dipole_Debye 1.9295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.967

PM7_LUMO_Energy_ev 0.223

PM7_COSMO_Area_square_ang 271.05

PM7_COSMO_Volue_cubic_ang 278.02

PM7_Electron_Affinity_ev -0.223

PM7_Ionization_Energy_ev 8.967

PM7_Energy_Gap_ev 9.19

PM7_Global_Hardness_ev 4.595

PM7_Global_Softness_ev 0.2176278563656148

PM7_Chemical_Potential_ev -4.372

PM7_Electronigativity_ev 4.372

PM7_Back_Donation_Energy_ev -1.14875

PM7_Electrophilicity_ev 2.079911207834603

OPENEYE_Name (5~{E},7~{E})-dodeca-5,7-dienoic acid

SMILES C(=CCCCC(=O)O)C=CCCCC

Canonical_SMILES CCCC/C=C/C=C/CCCC(=O)O

InChI 1/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h5-8H,2-4,9-11H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h5-8H,2-4,9-11H2,1H3,(H,13,14)/b6-5+,8-7+

AuxInfo 1/1/N:6,10,12,8,4,2,1,3,7,11,9,5,13,14/E:(13,14)/F:6,10,12,8,4,2,1,3,7,11,9,5,14,13/rA:34nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;s3;s4;s5;s6;s7s9;s8s10;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;1.5,4.3301,0;-2.7321,-2.4641,0;0,1.7321,0;-.5,-2.5981,0;1,3.4641,0;-1.866,-2.9641,0;.5,2.5981,0;-1,-3.4641,0;2.5,4.3301,0;1,5.1962,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;-2.9821,-2.8971,0;-2.4821,-2.0311,0;-3.1651,-2.2141,0;-.433,1.9821,0;.433,1.4821,0;-.067,-2.8481,0;-.933,-2.3481,0;1.433,3.2141,0;.567,3.7141,0;-1.616,-2.5311,0;-2.116,-3.3971,0;.067,2.8481,0;.933,2.3481,0;-1.25,-3.8971,0;-.567,-3.7141,0;1.25,5.6292,0;

Duplicates ChEBI187784

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187784.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187784.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187784.sdf

Formula	C₁₂H₂₀O₂
MW	196.29
InChIKey	FJEBEOYAPDCMES-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	-100.70701
PM7_Total_Energy_ev	-2335.01342
PM7_Electronic_Energy_ev	-13635.60118
PM7_Dipole_Debye	1.9295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.967
PM7_LUMO_Energy_ev	0.223
PM7_COSMO_Area_square_ang	271.05
PM7_COSMO_Volue_cubic_ang	278.02
PM7_Electron_Affinity_ev	-0.223
PM7_Ionization_Energy_ev	8.967
PM7_Energy_Gap_ev	9.19
PM7_Global_Hardness_ev	4.595
PM7_Global_Softness_ev	0.2176278563656148
PM7_Chemical_Potential_ev	-4.372
PM7_Electronigativity_ev	4.372
PM7_Back_Donation_Energy_ev	-1.14875
PM7_Electrophilicity_ev	2.079911207834603
OPENEYE_Name	(5~{E},7~{E})-dodeca-5,7-dienoic acid
SMILES	C(=CCCCC(=O)O)C=CCCCC
Canonical_SMILES	CCCC/C=C/C=C/CCCC(=O)O
InChI	1/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h5-8H,2-4,9-11H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h5-8H,2-4,9-11H2,1H3,(H,13,14)/b6-5+,8-7+
AuxInfo	1/1/N:6,10,12,8,4,2,1,3,7,11,9,5,13,14/E:(13,14)/F:6,10,12,8,4,2,1,3,7,11,9,5,14,13/rA:34nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;s3;s4;s5;s6;s7s9;s8s10;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;1.5,4.3301,0;-2.7321,-2.4641,0;0,1.7321,0;-.5,-2.5981,0;1,3.4641,0;-1.866,-2.9641,0;.5,2.5981,0;-1,-3.4641,0;2.5,4.3301,0;1,5.1962,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;-2.9821,-2.8971,0;-2.4821,-2.0311,0;-3.1651,-2.2141,0;-.433,1.9821,0;.433,1.4821,0;-.067,-2.8481,0;-.933,-2.3481,0;1.433,3.2141,0;.567,3.7141,0;-1.616,-2.5311,0;-2.116,-3.3971,0;.067,2.8481,0;.933,2.3481,0;-1.25,-3.8971,0;-.567,-3.7141,0;1.25,5.6292,0;
Duplicates	ChEBI187784
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187784.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187784.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187784.sdf