CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192125 (105787)

Formula C₁₀H₁₆O₂

MW 168.24

InChIKey YAXSGIATFVJGNN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 6

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 2.61

logP 2.462

PSA 26.3

MR 50.521

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.61979

PM7_Total_Energy_ev -2034.81777

PM7_Electronic_Energy_ev -10495.01135

PM7_Dipole_Debye 2.64431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.26

PM7_LUMO_Energy_ev -0.138

PM7_COSMO_Area_square_ang 243.19

PM7_COSMO_Volue_cubic_ang 234.45

PM7_Electron_Affinity_ev 0.138

PM7_Ionization_Energy_ev 9.26

PM7_Energy_Gap_ev 9.122

PM7_Global_Hardness_ev 4.561

PM7_Global_Softness_ev 0.21925016443762332

PM7_Chemical_Potential_ev -4.699

PM7_Electronigativity_ev 4.699

PM7_Back_Donation_Energy_ev -1.14025

PM7_Electrophilicity_ev 2.420587700065775

OPENEYE_Name [(2~{E},4~{E})-octa-2,4-dienyl] acetate

SMILES C(=CCCC)C=CCOC(=O)C

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

InChI 1/C10H16O2/c1-3-4-5-6-7-8-9-12-10(2)11/h5-8H,3-4,9H2,1-2H3

InChI_3D 1S/C10H16O2/c1-3-4-5-6-7-8-9-12-10(2)11/h5-8H,3-4,9H2,1-2H3/b6-5+,8-7+

AuxInfo 1/0/N:7,6,10,8,3,1,2,4,9,5,11,12/rA:28nCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;s5;;s3;s4;s7s8;d5;s5s9;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;2.5,-2.5981,0;3.5,-2.5981,0;-3.5,.866,0;-1.5,.866,0;1,-1.7321,0;-2.5,.866,0;2,-3.4641,0;2,-1.7321,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-.25,-2.1651,0;3.5,-3.0981,0;3.5,-2.0981,0;4,-2.5981,0;-3.5,.366,0;-4,.866,0;-3.5,1.366,0;-1.5,1.366,0;-1.5,.366,0;1,-2.2321,0;1,-1.2321,0;-2.5,.366,0;-2.5,1.366,0;

Duplicates ChEBI192125

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192125.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192125.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192125.sdf

Formula	C₁₀H₁₆O₂
MW	168.24
InChIKey	YAXSGIATFVJGNN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	6
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	2.61
logP	2.462
PSA	26.3
MR	50.521
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.61979
PM7_Total_Energy_ev	-2034.81777
PM7_Electronic_Energy_ev	-10495.01135
PM7_Dipole_Debye	2.64431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.26
PM7_LUMO_Energy_ev	-0.138
PM7_COSMO_Area_square_ang	243.19
PM7_COSMO_Volue_cubic_ang	234.45
PM7_Electron_Affinity_ev	0.138
PM7_Ionization_Energy_ev	9.26
PM7_Energy_Gap_ev	9.122
PM7_Global_Hardness_ev	4.561
PM7_Global_Softness_ev	0.21925016443762332
PM7_Chemical_Potential_ev	-4.699
PM7_Electronigativity_ev	4.699
PM7_Back_Donation_Energy_ev	-1.14025
PM7_Electrophilicity_ev	2.420587700065775
OPENEYE_Name	[(2~{E},4~{E})-octa-2,4-dienyl] acetate
SMILES	C(=CCCC)C=CCOC(=O)C
Canonical_SMILES	CCC/C=C/C=C/COC(=O)C
InChI	1/C10H16O2/c1-3-4-5-6-7-8-9-12-10(2)11/h5-8H,3-4,9H2,1-2H3
InChI_3D	1S/C10H16O2/c1-3-4-5-6-7-8-9-12-10(2)11/h5-8H,3-4,9H2,1-2H3/b6-5+,8-7+
AuxInfo	1/0/N:7,6,10,8,3,1,2,4,9,5,11,12/rA:28nCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;s5;;s3;s4;s7s8;d5;s5s9;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;2.5,-2.5981,0;3.5,-2.5981,0;-3.5,.866,0;-1.5,.866,0;1,-1.7321,0;-2.5,.866,0;2,-3.4641,0;2,-1.7321,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-.25,-2.1651,0;3.5,-3.0981,0;3.5,-2.0981,0;4,-2.5981,0;-3.5,.366,0;-4,.866,0;-3.5,1.366,0;-1.5,1.366,0;-1.5,.366,0;1,-2.2321,0;1,-1.2321,0;-2.5,.366,0;-2.5,1.366,0;
Duplicates	ChEBI192125
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192125.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192125.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192125.sdf