CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16510 (5690)

Formula C₃H₅O₃

MW 89.07

InChIKey ALRHLSYJTWAHJZ-KTHJCPJJNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 12

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.58

logP -0.5466

PSA 57.53

MR 19.4686

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.20683

PM7_Total_Energy_ev -1324.14588

PM7_Electronic_Energy_ev -4473.21639

PM7_Dipole_Debye 5.33529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.673

PM7_LUMO_Energy_ev 7.137

PM7_COSMO_Area_square_ang 114.75

PM7_COSMO_Volue_cubic_ang 101.39

PM7_Electron_Affinity_ev -7.137

PM7_Ionization_Energy_ev 4.673

PM7_Energy_Gap_ev 11.81

PM7_Global_Hardness_ev 5.905

PM7_Global_Softness_ev 0.1693480101608806

PM7_Chemical_Potential_ev 1.232

PM7_Electronigativity_ev -1.232

PM7_Back_Donation_Energy_ev -1.47625

PM7_Electrophilicity_ev 0.12852023708721422

OPENEYE_Name 3-hydroxypropanoate

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

Canonical_SMILES OCCC(=O)O

InChI 1/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)/p-1/fC3H5O3/q-1

InChI_3D 1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)

AuxInfo 1/1/N:2,3,1,6,4,5/E:(5,6)/F:m/E:m/rA:11nCCCO-OOHHHHH/rB:s1;s2;s1;d1;s3;s2;s2;s3;s3;s6;/rC:;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-1.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.25,-3.0311,0;

Duplicates ChEBI16510

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16510.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16510.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16510.sdf

Formula	C₃H₅O₃
MW	89.07
InChIKey	ALRHLSYJTWAHJZ-KTHJCPJJNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	12
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.58
logP	-0.5466
PSA	57.53
MR	19.4686
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.20683
PM7_Total_Energy_ev	-1324.14588
PM7_Electronic_Energy_ev	-4473.21639
PM7_Dipole_Debye	5.33529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.673
PM7_LUMO_Energy_ev	7.137
PM7_COSMO_Area_square_ang	114.75
PM7_COSMO_Volue_cubic_ang	101.39
PM7_Electron_Affinity_ev	-7.137
PM7_Ionization_Energy_ev	4.673
PM7_Energy_Gap_ev	11.81
PM7_Global_Hardness_ev	5.905
PM7_Global_Softness_ev	0.1693480101608806
PM7_Chemical_Potential_ev	1.232
PM7_Electronigativity_ev	-1.232
PM7_Back_Donation_Energy_ev	-1.47625
PM7_Electrophilicity_ev	0.12852023708721422
OPENEYE_Name	3-hydroxypropanoate
SMILES	C(=O)(CCO)[O-]
Canonical_SMILES	OCCC(=O)O
InChI	1/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)/p-1/fC3H5O3/q-1
InChI_3D	1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)
AuxInfo	1/1/N:2,3,1,6,4,5/E:(5,6)/F:m/E:m/rA:11nCCCO-OOHHHHH/rB:s1;s2;s1;d1;s3;s2;s2;s3;s3;s6;/rC:;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-1.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.25,-3.0311,0;
Duplicates	ChEBI16510
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16510.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16510.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16510.sdf