CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17272 (6271)

Formula C₃H₅O₂

MW 73.07

InChIKey XBDQKXXYIPTUBI-PDNYXPJLNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 11

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

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 0.47

logP 0.481

PSA 37.3

MR 18.3068

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.62438

PM7_Total_Energy_ev -1028.54302

PM7_Electronic_Energy_ev -3232.23014

PM7_Dipole_Debye 6.15871

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.16

PM7_LUMO_Energy_ev 7.771

PM7_COSMO_Area_square_ang 107.31

PM7_COSMO_Volue_cubic_ang 92.48

PM7_Electron_Affinity_ev -7.771

PM7_Ionization_Energy_ev 4.16

PM7_Energy_Gap_ev 11.931

PM7_Global_Hardness_ev 5.9655

PM7_Global_Softness_ev 0.16763054228480428

PM7_Chemical_Potential_ev 1.8055

PM7_Electronigativity_ev -1.8055

PM7_Back_Donation_Energy_ev -1.491375

PM7_Electrophilicity_ev 0.27322355628195455

OPENEYE_Name propanoate

SMILES C(=O)(CC)[O-]

Canonical_SMILES CCC(=O)O

InChI 1/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/p-1/fC3H5O2/q-1

InChI_3D 1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)

AuxInfo 1/1/N:2,3,1,4,5/E:(4,5)/F:m/E:m/rA:10nCCCO-OHHHHH/rB:;s1s2;s1;d1;s2;s2;s2;s3;s3;/rC:;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.933,-.616,0;-.067,-1.116,0;

Duplicates ChEBI17272;ChEBI63884_m1;ChEBI81721_m1;ChEBI81721_m2;ChEBI132106_m2

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17272.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17272.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17272.sdf

Formula	C₃H₅O₂
MW	73.07
InChIKey	XBDQKXXYIPTUBI-PDNYXPJLNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	11
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
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	0.47
logP	0.481
PSA	37.3
MR	18.3068
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.62438
PM7_Total_Energy_ev	-1028.54302
PM7_Electronic_Energy_ev	-3232.23014
PM7_Dipole_Debye	6.15871
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.16
PM7_LUMO_Energy_ev	7.771
PM7_COSMO_Area_square_ang	107.31
PM7_COSMO_Volue_cubic_ang	92.48
PM7_Electron_Affinity_ev	-7.771
PM7_Ionization_Energy_ev	4.16
PM7_Energy_Gap_ev	11.931
PM7_Global_Hardness_ev	5.9655
PM7_Global_Softness_ev	0.16763054228480428
PM7_Chemical_Potential_ev	1.8055
PM7_Electronigativity_ev	-1.8055
PM7_Back_Donation_Energy_ev	-1.491375
PM7_Electrophilicity_ev	0.27322355628195455
OPENEYE_Name	propanoate
SMILES	C(=O)(CC)[O-]
Canonical_SMILES	CCC(=O)O
InChI	1/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/p-1/fC3H5O2/q-1
InChI_3D	1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)
AuxInfo	1/1/N:2,3,1,4,5/E:(4,5)/F:m/E:m/rA:10nCCCO-OHHHHH/rB:;s1s2;s1;d1;s2;s2;s2;s3;s3;/rC:;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.933,-.616,0;-.067,-1.116,0;
Duplicates	ChEBI17272;ChEBI63884_m1;ChEBI81721_m1;ChEBI81721_m2;ChEBI132106_m2
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17272.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17272.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17272.sdf