CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187684 (102092)

Formula C₈H₁₂O

MW 124.18

InChIKey JLRXGFYYIORWGF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 2.0978

PSA 17.07

MR 39.822

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.81537

PM7_Total_Energy_ev -1439.33665

PM7_Electronic_Energy_ev -6933.25806

PM7_Dipole_Debye 3.51418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.47

PM7_LUMO_Energy_ev -0.406

PM7_COSMO_Area_square_ang 180.89

PM7_COSMO_Volue_cubic_ang 180.64

PM7_Electron_Affinity_ev 0.406

PM7_Ionization_Energy_ev 9.47

PM7_Energy_Gap_ev 9.064

PM7_Global_Hardness_ev 4.532

PM7_Global_Softness_ev 0.22065313327449249

PM7_Chemical_Potential_ev -4.938

PM7_Electronigativity_ev 4.938

PM7_Back_Donation_Energy_ev -1.133

PM7_Electrophilicity_ev 2.690185789938217

OPENEYE_Name (2~{E},4~{E})-2,4-dimethylhexa-2,4-dienal

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

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

InChI 1/C8H12O/c1-4-7(2)5-8(3)6-9/h4-6H,1-3H3

InChI_3D 1S/C8H12O/c1-4-7(2)5-8(3)6-9/h4-6H,1-3H3/b7-4+,8-5+

AuxInfo 1/0/N:6,8,7,2,1,3,5,4,9/rA:21nCCCCCCCCOHHHHHHHHHHHH/rB:;;w1s3;s1w2;s2;s4;s5;d3;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;0,1.7321,0;0,-1.7321,0;-.5,-.866,0;-.5,.866,0;1,1.7321,0;-1.5,-.866,0;-1.5,.866,0;-.5,-2.5981,0;.5,0,0;-.25,2.1651,0;.5,-1.7321,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.5,.366,0;-2,.866,0;-1.5,1.366,0;

Duplicates ChEBI187684

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187684.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187684.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187684.sdf

Formula	C₈H₁₂O
MW	124.18
InChIKey	JLRXGFYYIORWGF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	2.0978
PSA	17.07
MR	39.822
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.81537
PM7_Total_Energy_ev	-1439.33665
PM7_Electronic_Energy_ev	-6933.25806
PM7_Dipole_Debye	3.51418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.47
PM7_LUMO_Energy_ev	-0.406
PM7_COSMO_Area_square_ang	180.89
PM7_COSMO_Volue_cubic_ang	180.64
PM7_Electron_Affinity_ev	0.406
PM7_Ionization_Energy_ev	9.47
PM7_Energy_Gap_ev	9.064
PM7_Global_Hardness_ev	4.532
PM7_Global_Softness_ev	0.22065313327449249
PM7_Chemical_Potential_ev	-4.938
PM7_Electronigativity_ev	4.938
PM7_Back_Donation_Energy_ev	-1.133
PM7_Electrophilicity_ev	2.690185789938217
OPENEYE_Name	(2~{E},4~{E})-2,4-dimethylhexa-2,4-dienal
SMILES	C(=C(C=O)C)C(=CC)C
Canonical_SMILES	C/C=C(/C=C(/C=O)C)C
InChI	1/C8H12O/c1-4-7(2)5-8(3)6-9/h4-6H,1-3H3
InChI_3D	1S/C8H12O/c1-4-7(2)5-8(3)6-9/h4-6H,1-3H3/b7-4+,8-5+
AuxInfo	1/0/N:6,8,7,2,1,3,5,4,9/rA:21nCCCCCCCCOHHHHHHHHHHHH/rB:;;w1s3;s1w2;s2;s4;s5;d3;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;0,1.7321,0;0,-1.7321,0;-.5,-.866,0;-.5,.866,0;1,1.7321,0;-1.5,-.866,0;-1.5,.866,0;-.5,-2.5981,0;.5,0,0;-.25,2.1651,0;.5,-1.7321,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.5,.366,0;-2,.866,0;-1.5,1.366,0;
Duplicates	ChEBI187684
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187684.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187684.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187684.sdf