CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29480 (8678)

Formula C₃H₄O₃

MW 88.06

InChIKey ZJKIBABOSPFBNO-JSWHHWTPNA-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 3

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 -1.05

logP 0.1427

PSA 57.53

MR 19.4046

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.9633

PM7_Total_Energy_ev -1308.25696

PM7_Electronic_Energy_ev -4158.89742

PM7_Dipole_Debye 2.06067

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.504

PM7_LUMO_Energy_ev -0.349

PM7_COSMO_Area_square_ang 116.59

PM7_COSMO_Volue_cubic_ang 99.99

PM7_Electron_Affinity_ev 0.349

PM7_Ionization_Energy_ev 10.504

PM7_Energy_Gap_ev 10.155

PM7_Global_Hardness_ev 5.0775

PM7_Global_Softness_ev 0.19694731659281142

PM7_Chemical_Potential_ev -5.4265

PM7_Electronigativity_ev 5.4265

PM7_Back_Donation_Energy_ev -1.269375

PM7_Electrophilicity_ev 2.8997441900541605

OPENEYE_Name (~{E})-3-hydroxyprop-2-enoic acid

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

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

InChI 1/C3H4O3/c4-2-1-3(5)6/h1-2,4H,(H,5,6)/f/h5H

InChI_3D 1S/C3H4O3/c4-2-1-3(5)6/h1-2,4H,(H,5,6)/b2-1+

AuxInfo 1/1/N:1,2,3,5,4,6/E:(5,6)/F:1,2,3,5,6,4/rA:10nCCCOOOHHHH/rB:w1;s1;d3;s2;s3;s1;s2;s5;s6;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,.866,0;0,-1.7321,0;0,1.7321,0;.5,0,0;-1,-.866,0;-.25,-2.1651,0;-.25,2.1651,0;

Duplicates ChEBI29480

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29480.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29480.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29480.sdf

Formula	C₃H₄O₃
MW	88.06
InChIKey	ZJKIBABOSPFBNO-JSWHHWTPNA-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	3
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	-1.05
logP	0.1427
PSA	57.53
MR	19.4046
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.9633
PM7_Total_Energy_ev	-1308.25696
PM7_Electronic_Energy_ev	-4158.89742
PM7_Dipole_Debye	2.06067
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.504
PM7_LUMO_Energy_ev	-0.349
PM7_COSMO_Area_square_ang	116.59
PM7_COSMO_Volue_cubic_ang	99.99
PM7_Electron_Affinity_ev	0.349
PM7_Ionization_Energy_ev	10.504
PM7_Energy_Gap_ev	10.155
PM7_Global_Hardness_ev	5.0775
PM7_Global_Softness_ev	0.19694731659281142
PM7_Chemical_Potential_ev	-5.4265
PM7_Electronigativity_ev	5.4265
PM7_Back_Donation_Energy_ev	-1.269375
PM7_Electrophilicity_ev	2.8997441900541605
OPENEYE_Name	(~{E})-3-hydroxyprop-2-enoic acid
SMILES	C(=CO)C(=O)O
Canonical_SMILES	O/C=C/C(=O)O
InChI	1/C3H4O3/c4-2-1-3(5)6/h1-2,4H,(H,5,6)/f/h5H
InChI_3D	1S/C3H4O3/c4-2-1-3(5)6/h1-2,4H,(H,5,6)/b2-1+
AuxInfo	1/1/N:1,2,3,5,4,6/E:(5,6)/F:1,2,3,5,6,4/rA:10nCCCOOOHHHH/rB:w1;s1;d3;s2;s3;s1;s2;s5;s6;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,.866,0;0,-1.7321,0;0,1.7321,0;.5,0,0;-1,-.866,0;-.25,-2.1651,0;-.25,2.1651,0;
Duplicates	ChEBI29480
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29480.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29480.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29480.sdf