CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46660_t1 (13660)

Formula C₃H₄O₃

MW 88.06

InChIKey NGSULTPMGQCSHK-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 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.01

logP 0.1427

PSA 57.53

MR 19.4046

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.89141

PM7_Total_Energy_ev -1307.19393

PM7_Electronic_Energy_ev -4185.11413

PM7_Dipole_Debye 4.24375

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.347

PM7_LUMO_Energy_ev -0.667

PM7_COSMO_Area_square_ang 115.89

PM7_COSMO_Volue_cubic_ang 100.3

PM7_Electron_Affinity_ev 0.667

PM7_Ionization_Energy_ev 9.347

PM7_Energy_Gap_ev 8.68

PM7_Global_Hardness_ev 4.34

PM7_Global_Softness_ev 0.2304147465437788

PM7_Chemical_Potential_ev -5.007

PM7_Electronigativity_ev 5.007

PM7_Back_Donation_Energy_ev -1.085

PM7_Electrophilicity_ev 2.8882544930875578

OPENEYE_Name (~{Z})-2,3-dihydroxyprop-2-enal

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

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

InChI 1/C3H4O3/c4-1-3(6)2-5/h1-2,4,6H

InChI_3D 1S/C3H4O3/c4-1-3(6)2-5/h1-2,4,6H/b3-1-

AuxInfo 1/0/N:1,3,2,4,6,5/rA:10nCCCOOOHHHH/rB:w1;s2;s1;s2;d3;s1;s3;s4;s5;/rC:;-.5,-.866,0;0,-1.7321,0;-.5,.866,0;-1.5,-.866,0;-.5,-2.5981,0;.5,0,0;.5,-1.7321,0;-.25,1.299,0;-1.75,-1.299,0;

Duplicates ChEBI46660_t1;ChEBI173321_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46660_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46660_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46660_t1.sdf

Formula	C₃H₄O₃
MW	88.06
InChIKey	NGSULTPMGQCSHK-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	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.01
logP	0.1427
PSA	57.53
MR	19.4046
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.89141
PM7_Total_Energy_ev	-1307.19393
PM7_Electronic_Energy_ev	-4185.11413
PM7_Dipole_Debye	4.24375
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.347
PM7_LUMO_Energy_ev	-0.667
PM7_COSMO_Area_square_ang	115.89
PM7_COSMO_Volue_cubic_ang	100.3
PM7_Electron_Affinity_ev	0.667
PM7_Ionization_Energy_ev	9.347
PM7_Energy_Gap_ev	8.68
PM7_Global_Hardness_ev	4.34
PM7_Global_Softness_ev	0.2304147465437788
PM7_Chemical_Potential_ev	-5.007
PM7_Electronigativity_ev	5.007
PM7_Back_Donation_Energy_ev	-1.085
PM7_Electrophilicity_ev	2.8882544930875578
OPENEYE_Name	(~{Z})-2,3-dihydroxyprop-2-enal
SMILES	C(=C(C=O)O)O
Canonical_SMILES	O/C=C(/C=O)O
InChI	1/C3H4O3/c4-1-3(6)2-5/h1-2,4,6H
InChI_3D	1S/C3H4O3/c4-1-3(6)2-5/h1-2,4,6H/b3-1-
AuxInfo	1/0/N:1,3,2,4,6,5/rA:10nCCCOOOHHHH/rB:w1;s2;s1;s2;d3;s1;s3;s4;s5;/rC:;-.5,-.866,0;0,-1.7321,0;-.5,.866,0;-1.5,-.866,0;-.5,-2.5981,0;.5,0,0;.5,-1.7321,0;-.25,1.299,0;-1.75,-1.299,0;
Duplicates	ChEBI46660_t1;ChEBI173321_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46660_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46660_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46660_t1.sdf