CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33199 (10541)

Formula C₃H₂O₂

MW 70.05

InChIKey UORVCLMRJXCDCP-JLSKMEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 7

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 6

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.32

logP -0.2958

PSA 37.3

MR 16.4688

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.76244

PM7_Total_Energy_ev -984.5307

PM7_Electronic_Energy_ev -2737.01488

PM7_Dipole_Debye 1.99949

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.492

PM7_LUMO_Energy_ev -0.363

PM7_COSMO_Area_square_ang 102.99

PM7_COSMO_Volue_cubic_ang 84.6

PM7_Electron_Affinity_ev 0.363

PM7_Ionization_Energy_ev 11.492

PM7_Energy_Gap_ev 11.129

PM7_Global_Hardness_ev 5.5645

PM7_Global_Softness_ev 0.1797106658280169

PM7_Chemical_Potential_ev -5.9275

PM7_Electronigativity_ev 5.9275

PM7_Back_Donation_Energy_ev -1.391125

PM7_Electrophilicity_ev 3.157090147362746

OPENEYE_Name prop-2-ynoic acid

SMILES C#CC(=O)O

Canonical_SMILES OC(=O)C#C

InChI 1/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)/f/h4H

InChI_3D 1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)

AuxInfo 1/1/N:1,2,3,4,5/E:(4,5)/F:1,2,3,5,4/rA:7nCCCOOHH/rB:t1;s2;d3;s3;s1;s5;/rC:;1,0,0;2,0,0;2.5,-.866,0;2.5,.866,0;-.5,0,0;3,.866,0;

Duplicates ChEBI33199

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33199.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33199.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33199.sdf

Formula	C₃H₂O₂
MW	70.05
InChIKey	UORVCLMRJXCDCP-JLSKMEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	7
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	6
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.32
logP	-0.2958
PSA	37.3
MR	16.4688
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.76244
PM7_Total_Energy_ev	-984.5307
PM7_Electronic_Energy_ev	-2737.01488
PM7_Dipole_Debye	1.99949
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.492
PM7_LUMO_Energy_ev	-0.363
PM7_COSMO_Area_square_ang	102.99
PM7_COSMO_Volue_cubic_ang	84.6
PM7_Electron_Affinity_ev	0.363
PM7_Ionization_Energy_ev	11.492
PM7_Energy_Gap_ev	11.129
PM7_Global_Hardness_ev	5.5645
PM7_Global_Softness_ev	0.1797106658280169
PM7_Chemical_Potential_ev	-5.9275
PM7_Electronigativity_ev	5.9275
PM7_Back_Donation_Energy_ev	-1.391125
PM7_Electrophilicity_ev	3.157090147362746
OPENEYE_Name	prop-2-ynoic acid
SMILES	C#CC(=O)O
Canonical_SMILES	OC(=O)C#C
InChI	1/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)/f/h4H
InChI_3D	1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)
AuxInfo	1/1/N:1,2,3,4,5/E:(4,5)/F:1,2,3,5,4/rA:7nCCCOOHH/rB:t1;s2;d3;s3;s1;s5;/rC:;1,0,0;2,0,0;2.5,-.866,0;2.5,.866,0;-.5,0,0;3,.866,0;
Duplicates	ChEBI33199
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33199.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33199.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33199.sdf