CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184728 (99428)

Formula C₆H₈O₂

MW 112.13

InChIKey PCYZGEHNECVSCF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 4

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.42

logP 0.29

PSA 37.3

MR 31.3698

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.89399

PM7_Total_Energy_ev -1434.20677

PM7_Electronic_Energy_ev -5547.86647

PM7_Dipole_Debye 4.48498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.902

PM7_LUMO_Energy_ev -1.01

PM7_COSMO_Area_square_ang 163.53

PM7_COSMO_Volue_cubic_ang 148.41

PM7_Electron_Affinity_ev 1.01

PM7_Ionization_Energy_ev 9.902

PM7_Energy_Gap_ev 8.892

PM7_Global_Hardness_ev 4.446

PM7_Global_Softness_ev 0.2249212775528565

PM7_Chemical_Potential_ev -5.456

PM7_Electronigativity_ev 5.456

PM7_Back_Donation_Energy_ev -1.1115

PM7_Electrophilicity_ev 3.3477210976158345

OPENEYE_Name (2~{E},4~{E})-6-hydroxyhexa-2,4-dienal

SMILES C(=CC=O)C=CCO

Canonical_SMILES OC/C=C/C=C/C=O

InChI 1/C6H8O2/c7-5-3-1-2-4-6-8/h1-5,8H,6H2

InChI_3D 1S/C6H8O2/c7-5-3-1-2-4-6-8/h1-5,8H,6H2/b3-1+,4-2+

AuxInfo 1/0/N:1,3,2,4,5,6,7,8/rA:16nCCCCCCOOHHHHHHHH/rB:w1;s1;w3;s2;s4;d5;s6;s1;s2;s3;s4;s5;s6;s6;s8;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;0,-1.7321,0;-.5,2.5981,0;1,-1.7321,0;-1,3.4641,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,1.7321,0;-.25,-2.1651,0;-.933,2.3481,0;-.067,2.8481,0;-1.5,3.4641,0;

Duplicates ChEBI184728

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184728.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184728.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184728.sdf

Formula	C₆H₈O₂
MW	112.13
InChIKey	PCYZGEHNECVSCF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	4
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.42
logP	0.29
PSA	37.3
MR	31.3698
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.89399
PM7_Total_Energy_ev	-1434.20677
PM7_Electronic_Energy_ev	-5547.86647
PM7_Dipole_Debye	4.48498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.902
PM7_LUMO_Energy_ev	-1.01
PM7_COSMO_Area_square_ang	163.53
PM7_COSMO_Volue_cubic_ang	148.41
PM7_Electron_Affinity_ev	1.01
PM7_Ionization_Energy_ev	9.902
PM7_Energy_Gap_ev	8.892
PM7_Global_Hardness_ev	4.446
PM7_Global_Softness_ev	0.2249212775528565
PM7_Chemical_Potential_ev	-5.456
PM7_Electronigativity_ev	5.456
PM7_Back_Donation_Energy_ev	-1.1115
PM7_Electrophilicity_ev	3.3477210976158345
OPENEYE_Name	(2~{E},4~{E})-6-hydroxyhexa-2,4-dienal
SMILES	C(=CC=O)C=CCO
Canonical_SMILES	OC/C=C/C=C/C=O
InChI	1/C6H8O2/c7-5-3-1-2-4-6-8/h1-5,8H,6H2
InChI_3D	1S/C6H8O2/c7-5-3-1-2-4-6-8/h1-5,8H,6H2/b3-1+,4-2+
AuxInfo	1/0/N:1,3,2,4,5,6,7,8/rA:16nCCCCCCOOHHHHHHHH/rB:w1;s1;w3;s2;s4;d5;s6;s1;s2;s3;s4;s5;s6;s6;s8;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;0,-1.7321,0;-.5,2.5981,0;1,-1.7321,0;-1,3.4641,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,1.7321,0;-.25,-2.1651,0;-.933,2.3481,0;-.067,2.8481,0;-1.5,3.4641,0;
Duplicates	ChEBI184728
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184728.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184728.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184728.sdf