CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4896 (2038)

Formula C₁₂H₂₀O₂

MW 196.29

InChIKey OPCRGEVPIBLWAY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 8

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 3.2422

PSA 26.3

MR 60.135

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.90635

PM7_Total_Energy_ev -2334.65362

PM7_Electronic_Energy_ev -13445.90471

PM7_Dipole_Debye 1.79581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.623

PM7_LUMO_Energy_ev -0.607

PM7_COSMO_Area_square_ang 279.37

PM7_COSMO_Volue_cubic_ang 275.84

PM7_Electron_Affinity_ev 0.607

PM7_Ionization_Energy_ev 9.623

PM7_Energy_Gap_ev 9.016

PM7_Global_Hardness_ev 4.508

PM7_Global_Softness_ev 0.22182786157941436

PM7_Chemical_Potential_ev -5.115

PM7_Electronigativity_ev 5.115

PM7_Back_Donation_Energy_ev -1.127

PM7_Electrophilicity_ev 2.901866126885537

OPENEYE_Name ethyl (2~{E},4~{Z})-deca-2,4-dienoate

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

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

InChI 1/C12H20O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-11H,3-7H2,1-2H3

InChI_3D 1S/C12H20O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-11H,3-7H2,1-2H3/b9-8-,11-10+

AuxInfo 1/0/N:6,7,9,12,11,10,8,4,3,1,2,5,13,14/rA:34nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;;;s4;s6;s8;s9s10;s7;d5;s5s12;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,.866,0;0,-1.7321,0;-4,5.1962,0;2,-3.4641,0;-2,1.7321,0;-3.5,4.3301,0;-2.5,2.5981,0;-3,3.4641,0;1.5,-2.5981,0;-.5,-2.5981,0;1,-1.7321,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-1.75,.433,0;-3.567,5.4462,0;-4.433,4.9462,0;-4.25,5.6292,0;1.567,-3.7141,0;2.433,-3.2141,0;2.25,-3.8971,0;-1.567,1.9821,0;-2.433,1.4821,0;-3.933,4.0801,0;-3.067,4.5801,0;-2.067,2.8481,0;-2.933,2.3481,0;-3.433,3.2141,0;-2.567,3.7141,0;1.933,-2.3481,0;1.067,-2.8481,0;

Duplicates ChEBI4896

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4896.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4896.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4896.sdf

Formula	C₁₂H₂₀O₂
MW	196.29
InChIKey	OPCRGEVPIBLWAY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	8
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	3.2422
PSA	26.3
MR	60.135
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.90635
PM7_Total_Energy_ev	-2334.65362
PM7_Electronic_Energy_ev	-13445.90471
PM7_Dipole_Debye	1.79581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.623
PM7_LUMO_Energy_ev	-0.607
PM7_COSMO_Area_square_ang	279.37
PM7_COSMO_Volue_cubic_ang	275.84
PM7_Electron_Affinity_ev	0.607
PM7_Ionization_Energy_ev	9.623
PM7_Energy_Gap_ev	9.016
PM7_Global_Hardness_ev	4.508
PM7_Global_Softness_ev	0.22182786157941436
PM7_Chemical_Potential_ev	-5.115
PM7_Electronigativity_ev	5.115
PM7_Back_Donation_Energy_ev	-1.127
PM7_Electrophilicity_ev	2.901866126885537
OPENEYE_Name	ethyl (2~{E},4~{Z})-deca-2,4-dienoate
SMILES	C(=CC(=O)OCC)C=CCCCCC
Canonical_SMILES	CCCCC/C=CC=CC(=O)OCC
InChI	1/C12H20O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-11H,3-7H2,1-2H3
InChI_3D	1S/C12H20O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-11H,3-7H2,1-2H3/b9-8-,11-10+
AuxInfo	1/0/N:6,7,9,12,11,10,8,4,3,1,2,5,13,14/rA:34nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;;;s4;s6;s8;s9s10;s7;d5;s5s12;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,.866,0;0,-1.7321,0;-4,5.1962,0;2,-3.4641,0;-2,1.7321,0;-3.5,4.3301,0;-2.5,2.5981,0;-3,3.4641,0;1.5,-2.5981,0;-.5,-2.5981,0;1,-1.7321,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-1.75,.433,0;-3.567,5.4462,0;-4.433,4.9462,0;-4.25,5.6292,0;1.567,-3.7141,0;2.433,-3.2141,0;2.25,-3.8971,0;-1.567,1.9821,0;-2.433,1.4821,0;-3.933,4.0801,0;-3.067,4.5801,0;-2.067,2.8481,0;-2.933,2.3481,0;-3.433,3.2141,0;-2.567,3.7141,0;1.933,-2.3481,0;1.067,-2.8481,0;
Duplicates	ChEBI4896
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4896.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4896.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4896.sdf