CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI566274_t0 (108786)

Formula C₃H₄O₂

MW 72.06

InChIKey WSMYVTOQOOLQHP-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 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.48

logP -0.2257

PSA 34.14

MR 16.935

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.97037

PM7_Total_Energy_ev -1012.41137

PM7_Electronic_Energy_ev -2998.36811

PM7_Dipole_Debye 0.72544

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.666

PM7_LUMO_Energy_ev -0.224

PM7_COSMO_Area_square_ang 106.64

PM7_COSMO_Volue_cubic_ang 90.25

PM7_Electron_Affinity_ev 0.224

PM7_Ionization_Energy_ev 10.666

PM7_Energy_Gap_ev 10.442

PM7_Global_Hardness_ev 5.221

PM7_Global_Softness_ev 0.1915341888527102

PM7_Chemical_Potential_ev -5.445

PM7_Electronigativity_ev 5.445

PM7_Back_Donation_Energy_ev -1.30525

PM7_Electrophilicity_ev 2.839305209729937

OPENEYE_Name propanedial

SMILES C(=O)CC=O

Canonical_SMILES O=CCC=O

InChI 1/C3H4O2/c4-2-1-3-5/h2-3H,1H2

InChI_3D 1S/C3H4O2/c4-2-1-3-5/h2-3H,1H2

AuxInfo 1/0/N:3,1,2,4,5/E:(2,3)(4,5)/rA:9nCCCOOHHHH/rB:;s1s2;d1;d2;s1;s2;s3;s3;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;-2,-1.7321,0;-.25,.433,0;-.75,-2.1651,0;-.067,-1.116,0;-.933,-.616,0;

Duplicates ChEBI566274_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000566250-0000566499/ChEBI566274_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000566250-0000566499/ChEBI566274_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000566250-0000566499/ChEBI566274_t0.sdf

Formula	C₃H₄O₂
MW	72.06
InChIKey	WSMYVTOQOOLQHP-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	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.48
logP	-0.2257
PSA	34.14
MR	16.935
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.97037
PM7_Total_Energy_ev	-1012.41137
PM7_Electronic_Energy_ev	-2998.36811
PM7_Dipole_Debye	0.72544
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.666
PM7_LUMO_Energy_ev	-0.224
PM7_COSMO_Area_square_ang	106.64
PM7_COSMO_Volue_cubic_ang	90.25
PM7_Electron_Affinity_ev	0.224
PM7_Ionization_Energy_ev	10.666
PM7_Energy_Gap_ev	10.442
PM7_Global_Hardness_ev	5.221
PM7_Global_Softness_ev	0.1915341888527102
PM7_Chemical_Potential_ev	-5.445
PM7_Electronigativity_ev	5.445
PM7_Back_Donation_Energy_ev	-1.30525
PM7_Electrophilicity_ev	2.839305209729937
OPENEYE_Name	propanedial
SMILES	C(=O)CC=O
Canonical_SMILES	O=CCC=O
InChI	1/C3H4O2/c4-2-1-3-5/h2-3H,1H2
InChI_3D	1S/C3H4O2/c4-2-1-3-5/h2-3H,1H2
AuxInfo	1/0/N:3,1,2,4,5/E:(2,3)(4,5)/rA:9nCCCOOHHHH/rB:;s1s2;d1;d2;s1;s2;s3;s3;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;-2,-1.7321,0;-.25,.433,0;-.75,-2.1651,0;-.067,-1.116,0;-.933,-.616,0;
Duplicates	ChEBI566274_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000566250-0000566499/ChEBI566274_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000566250-0000566499/ChEBI566274_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000566250-0000566499/ChEBI566274_t0.sdf