CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17871 (6689)

Formula C₃H₆O₂

MW 74.08

InChIKey AKXKFZDCRYJKTF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 3

Unbranched_Chain 5

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 -0.63

logP -0.4323

PSA 37.3

MR 17.8968

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.59055

PM7_Total_Energy_ev -1039.87337

PM7_Electronic_Energy_ev -3350.29651

PM7_Dipole_Debye 3.42144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.225

PM7_LUMO_Energy_ev 0.521

PM7_COSMO_Area_square_ang 111.33

PM7_COSMO_Volue_cubic_ang 96.18

PM7_Electron_Affinity_ev -0.521

PM7_Ionization_Energy_ev 10.225

PM7_Energy_Gap_ev 10.746

PM7_Global_Hardness_ev 5.373

PM7_Global_Softness_ev 0.18611576400521124

PM7_Chemical_Potential_ev -4.852

PM7_Electronigativity_ev 4.852

PM7_Back_Donation_Energy_ev -1.34325

PM7_Electrophilicity_ev 2.1907597245486694

OPENEYE_Name 3-hydroxypropanal

SMILES C(=O)CCO

Canonical_SMILES OCCC=O

InChI 1/C3H6O2/c4-2-1-3-5/h2,5H,1,3H2

InChI_3D 1S/C3H6O2/c4-2-1-3-5/h2,5H,1,3H2

AuxInfo 1/0/N:2,1,3,4,5/rA:11nCCCOOHHHHHH/rB:s1;s2;d1;s3;s1;s2;s2;s3;s3;s5;/rC:;-.5,-.866,0;-1,-1.7321,0;1,0,0;-1.5,-2.5981,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.25,-3.0311,0;

Duplicates ChEBI17871

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17871.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17871.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17871.sdf

Formula	C₃H₆O₂
MW	74.08
InChIKey	AKXKFZDCRYJKTF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	3
Unbranched_Chain	5
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	-0.63
logP	-0.4323
PSA	37.3
MR	17.8968
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.59055
PM7_Total_Energy_ev	-1039.87337
PM7_Electronic_Energy_ev	-3350.29651
PM7_Dipole_Debye	3.42144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.225
PM7_LUMO_Energy_ev	0.521
PM7_COSMO_Area_square_ang	111.33
PM7_COSMO_Volue_cubic_ang	96.18
PM7_Electron_Affinity_ev	-0.521
PM7_Ionization_Energy_ev	10.225
PM7_Energy_Gap_ev	10.746
PM7_Global_Hardness_ev	5.373
PM7_Global_Softness_ev	0.18611576400521124
PM7_Chemical_Potential_ev	-4.852
PM7_Electronigativity_ev	4.852
PM7_Back_Donation_Energy_ev	-1.34325
PM7_Electrophilicity_ev	2.1907597245486694
OPENEYE_Name	3-hydroxypropanal
SMILES	C(=O)CCO
Canonical_SMILES	OCCC=O
InChI	1/C3H6O2/c4-2-1-3-5/h2,5H,1,3H2
InChI_3D	1S/C3H6O2/c4-2-1-3-5/h2,5H,1,3H2
AuxInfo	1/0/N:2,1,3,4,5/rA:11nCCCOOHHHHHH/rB:s1;s2;d1;s3;s1;s2;s2;s3;s3;s5;/rC:;-.5,-.866,0;-1,-1.7321,0;1,0,0;-1.5,-2.5981,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.25,-3.0311,0;
Duplicates	ChEBI17871
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17871.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17871.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17871.sdf