CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI566274_t1 (108787)

Formula C₃H₄O₂

MW 72.06

InChIKey GMSHJLUJOABYOM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 9

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 8

Rotat_Bonds 2

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.39

logP 0.257

PSA 37.3

MR 17.8328

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.68972

PM7_Total_Energy_ev -1012.51695

PM7_Electronic_Energy_ev -3095.80737

PM7_Dipole_Debye 2.84642

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.371

PM7_LUMO_Energy_ev -0.41

PM7_COSMO_Area_square_ang 102.78

PM7_COSMO_Volue_cubic_ang 87.08

PM7_Electron_Affinity_ev 0.41

PM7_Ionization_Energy_ev 10.371

PM7_Energy_Gap_ev 9.961

PM7_Global_Hardness_ev 4.9805

PM7_Global_Softness_ev 0.20078305391024998

PM7_Chemical_Potential_ev -5.3905

PM7_Electronigativity_ev 5.3905

PM7_Back_Donation_Energy_ev -1.245125

PM7_Electrophilicity_ev 2.9171258156811564

OPENEYE_Name (~{Z})-3-hydroxyprop-2-enal

SMILES C(=CC=O)O

Canonical_SMILES O/C=CC=O

InChI 1/C3H4O2/c4-2-1-3-5/h1-4H

InChI_3D 1S/C3H4O2/c4-2-1-3-5/h1-4H/b2-1-

AuxInfo 1/0/N:3,1,2,4,5/rA:9nCCCOOHHHH/rB:;w1s2;s1;d2;s1;s2;s3;s4;/rC:;0,-1.7321,0;-.5,-.866,0;-.5,.866,0;1,-1.7321,0;.5,0,0;-.25,-2.1651,0;-1,-.866,0;-.25,1.299,0;

Duplicates ChEBI566274_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000566250-0000566499/ChEBI566274_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000566250-0000566499/ChEBI566274_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000566250-0000566499/ChEBI566274_t1.sdf

Formula	C₃H₄O₂
MW	72.06
InChIKey	GMSHJLUJOABYOM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	9
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	8
Rotat_Bonds	2
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.39
logP	0.257
PSA	37.3
MR	17.8328
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.68972
PM7_Total_Energy_ev	-1012.51695
PM7_Electronic_Energy_ev	-3095.80737
PM7_Dipole_Debye	2.84642
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.371
PM7_LUMO_Energy_ev	-0.41
PM7_COSMO_Area_square_ang	102.78
PM7_COSMO_Volue_cubic_ang	87.08
PM7_Electron_Affinity_ev	0.41
PM7_Ionization_Energy_ev	10.371
PM7_Energy_Gap_ev	9.961
PM7_Global_Hardness_ev	4.9805
PM7_Global_Softness_ev	0.20078305391024998
PM7_Chemical_Potential_ev	-5.3905
PM7_Electronigativity_ev	5.3905
PM7_Back_Donation_Energy_ev	-1.245125
PM7_Electrophilicity_ev	2.9171258156811564
OPENEYE_Name	(~{Z})-3-hydroxyprop-2-enal
SMILES	C(=CC=O)O
Canonical_SMILES	O/C=CC=O
InChI	1/C3H4O2/c4-2-1-3-5/h1-4H
InChI_3D	1S/C3H4O2/c4-2-1-3-5/h1-4H/b2-1-
AuxInfo	1/0/N:3,1,2,4,5/rA:9nCCCOOHHHH/rB:;w1s2;s1;d2;s1;s2;s3;s4;/rC:;0,-1.7321,0;-.5,-.866,0;-.5,.866,0;1,-1.7321,0;.5,0,0;-.25,-2.1651,0;-1,-.866,0;-.25,1.299,0;
Duplicates	ChEBI566274_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000566250-0000566499/ChEBI566274_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000566250-0000566499/ChEBI566274_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000566250-0000566499/ChEBI566274_t1.sdf