CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179530 (95504)

Formula C₆H₈O

MW 96.13

InChIKey KURWGNIBBUMVKB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 3

Unbranched_Chain 7

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 3.39

logP 1.3066

PSA 17.07

MR 29.388

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.42144

PM7_Total_Energy_ev -1138.12736

PM7_Electronic_Energy_ev -4477.68918

PM7_Dipole_Debye 2.90015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.083

PM7_LUMO_Energy_ev -0.011

PM7_COSMO_Area_square_ang 151.13

PM7_COSMO_Volue_cubic_ang 138.26

PM7_Electron_Affinity_ev 0.011

PM7_Ionization_Energy_ev 9.083

PM7_Energy_Gap_ev 9.072

PM7_Global_Hardness_ev 4.536

PM7_Global_Softness_ev 0.2204585537918871

PM7_Chemical_Potential_ev -4.547

PM7_Electronigativity_ev 4.547

PM7_Back_Donation_Energy_ev -1.134

PM7_Electrophilicity_ev 2.2790133377425046

OPENEYE_Name hexa-4,5-dienal

SMILES C(=C)=CCCC=O

Canonical_SMILES C=C=CCCC=O

InChI 1/C6H8O/c1-2-3-4-5-6-7/h3,6H,1,4-5H2

InChI_3D 1S/C6H8O/c1-2-3-4-5-6-7/h3,6H,1,4-5H2

AuxInfo 1/0/N:2,1,3,5,6,4,7/rA:15nCCCCCCOHHHHHHHH/rB:d1;d1;;s3;s4s5;d4;s2;s2;s3;s4;s5;s5;s6;s6;/rC:;1,0,0;-1,0,0;-2.5,-2.5981,0;-1.5,-.866,0;-2,-1.7321,0;-3.5,-2.5981,0;1.25,.433,0;1.25,-.433,0;-1.25,.433,0;-2.25,-3.0311,0;-1.067,-1.116,0;-1.933,-.616,0;-2.433,-1.4821,0;-1.567,-1.9821,0;

Duplicates ChEBI179530

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179530.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179530.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179530.sdf

Formula	C₆H₈O
MW	96.13
InChIKey	KURWGNIBBUMVKB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	3
Unbranched_Chain	7
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	3.39
logP	1.3066
PSA	17.07
MR	29.388
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.42144
PM7_Total_Energy_ev	-1138.12736
PM7_Electronic_Energy_ev	-4477.68918
PM7_Dipole_Debye	2.90015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.083
PM7_LUMO_Energy_ev	-0.011
PM7_COSMO_Area_square_ang	151.13
PM7_COSMO_Volue_cubic_ang	138.26
PM7_Electron_Affinity_ev	0.011
PM7_Ionization_Energy_ev	9.083
PM7_Energy_Gap_ev	9.072
PM7_Global_Hardness_ev	4.536
PM7_Global_Softness_ev	0.2204585537918871
PM7_Chemical_Potential_ev	-4.547
PM7_Electronigativity_ev	4.547
PM7_Back_Donation_Energy_ev	-1.134
PM7_Electrophilicity_ev	2.2790133377425046
OPENEYE_Name	hexa-4,5-dienal
SMILES	C(=C)=CCCC=O
Canonical_SMILES	C=C=CCCC=O
InChI	1/C6H8O/c1-2-3-4-5-6-7/h3,6H,1,4-5H2
InChI_3D	1S/C6H8O/c1-2-3-4-5-6-7/h3,6H,1,4-5H2
AuxInfo	1/0/N:2,1,3,5,6,4,7/rA:15nCCCCCCOHHHHHHHH/rB:d1;d1;;s3;s4s5;d4;s2;s2;s3;s4;s5;s5;s6;s6;/rC:;1,0,0;-1,0,0;-2.5,-2.5981,0;-1.5,-.866,0;-2,-1.7321,0;-3.5,-2.5981,0;1.25,.433,0;1.25,-.433,0;-1.25,.433,0;-2.25,-3.0311,0;-1.067,-1.116,0;-1.933,-.616,0;-2.433,-1.4821,0;-1.567,-1.9821,0;
Duplicates	ChEBI179530
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179530.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179530.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179530.sdf