CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16711 (5835)

Formula C₄H₄O₂

MW 84.07

InChIKey QAPQYLWHUDXNHY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 2

Unbranched_Chain 6

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 -0.2

logP -0.819

PSA 37.3

MR 20.8658

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.85723

PM7_Total_Energy_ev -1133.80702

PM7_Electronic_Energy_ev -3503.56953

PM7_Dipole_Debye 3.45871

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.598

PM7_LUMO_Energy_ev -0.33

PM7_COSMO_Area_square_ang 124.54

PM7_COSMO_Volue_cubic_ang 104.16

PM7_Electron_Affinity_ev 0.33

PM7_Ionization_Energy_ev 10.598

PM7_Energy_Gap_ev 10.268

PM7_Global_Hardness_ev 5.134

PM7_Global_Softness_ev 0.19477989871445267

PM7_Chemical_Potential_ev -5.464

PM7_Electronigativity_ev 5.464

PM7_Back_Donation_Energy_ev -1.2835

PM7_Electrophilicity_ev 2.907605765485002

OPENEYE_Name 4-hydroxybut-2-ynal

SMILES C(#CCO)C=O

Canonical_SMILES OCC#CC=O

InChI 1/C4H4O2/c5-3-1-2-4-6/h3,6H,4H2

InChI_3D 1S/C4H4O2/c5-3-1-2-4-6/h3,6H,4H2

AuxInfo 1/0/N:1,2,3,4,5,6/rA:10nCCCCOOHHHH/rB:t1;s1;s2;d3;s4;s3;s4;s4;s6;/rC:;1,0,0;-1,0,0;2,0,0;-1.5,.866,0;3,0,0;-1.25,-.433,0;2,.5,0;2,-.5,0;3.25,.433,0;

Duplicates ChEBI16711

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16711.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16711.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16711.sdf

Formula	C₄H₄O₂
MW	84.07
InChIKey	QAPQYLWHUDXNHY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	2
Unbranched_Chain	6
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	-0.2
logP	-0.819
PSA	37.3
MR	20.8658
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.85723
PM7_Total_Energy_ev	-1133.80702
PM7_Electronic_Energy_ev	-3503.56953
PM7_Dipole_Debye	3.45871
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.598
PM7_LUMO_Energy_ev	-0.33
PM7_COSMO_Area_square_ang	124.54
PM7_COSMO_Volue_cubic_ang	104.16
PM7_Electron_Affinity_ev	0.33
PM7_Ionization_Energy_ev	10.598
PM7_Energy_Gap_ev	10.268
PM7_Global_Hardness_ev	5.134
PM7_Global_Softness_ev	0.19477989871445267
PM7_Chemical_Potential_ev	-5.464
PM7_Electronigativity_ev	5.464
PM7_Back_Donation_Energy_ev	-1.2835
PM7_Electrophilicity_ev	2.907605765485002
OPENEYE_Name	4-hydroxybut-2-ynal
SMILES	C(#CCO)C=O
Canonical_SMILES	OCC#CC=O
InChI	1/C4H4O2/c5-3-1-2-4-6/h3,6H,4H2
InChI_3D	1S/C4H4O2/c5-3-1-2-4-6/h3,6H,4H2
AuxInfo	1/0/N:1,2,3,4,5,6/rA:10nCCCCOOHHHH/rB:t1;s1;s2;d3;s4;s3;s4;s4;s6;/rC:;1,0,0;-1,0,0;2,0,0;-1.5,.866,0;3,0,0;-1.25,-.433,0;2,.5,0;2,-.5,0;3.25,.433,0;
Duplicates	ChEBI16711
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16711.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16711.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16711.sdf