CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178200 (94340)

Formula C₄H₃O₂

MW 83.07

InChIKey LUEHNHVFDCZTGL-VIPNBPSRNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 10

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 2

Unbranched_Chain 3

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 0.98

logP 0.0943

PSA 37.3

MR 21.2758

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.82002

PM7_Total_Energy_ev -1122.7337

PM7_Electronic_Energy_ev -3379.38752

PM7_Dipole_Debye 7.98996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.019

PM7_LUMO_Energy_ev 5.544

PM7_COSMO_Area_square_ang 122.92

PM7_COSMO_Volue_cubic_ang 103.68

PM7_Electron_Affinity_ev -5.544

PM7_Ionization_Energy_ev 5.019

PM7_Energy_Gap_ev 10.563

PM7_Global_Hardness_ev 5.2815

PM7_Global_Softness_ev 0.18934014957871817

PM7_Chemical_Potential_ev 0.2625

PM7_Electronigativity_ev -0.2625

PM7_Back_Donation_Energy_ev -1.320375

PM7_Electrophilicity_ev 0.006523359840954274

OPENEYE_Name but-2-ynoate

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

Canonical_SMILES CC#CC(=O)O

InChI 1/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6)/p-1/fC4H3O2/q-1

InChI_3D 1S/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6)

AuxInfo 1/1/N:4,2,1,3,5,6/E:(5,6)/F:m/E:m/rA:9nCCCCO-OHHH/rB:t1;s1;s2;s3;d3;s4;s4;s4;/rC:;1,0,0;-1,0,0;2,0,0;-1.5,-.866,0;-1.5,.866,0;2,.5,0;2.5,0,0;2,-.5,0;

Duplicates ChEBI178200

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178200.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178200.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178200.sdf

Formula	C₄H₃O₂
MW	83.07
InChIKey	LUEHNHVFDCZTGL-VIPNBPSRNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	10
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	2
Unbranched_Chain	3
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	0.98
logP	0.0943
PSA	37.3
MR	21.2758
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.82002
PM7_Total_Energy_ev	-1122.7337
PM7_Electronic_Energy_ev	-3379.38752
PM7_Dipole_Debye	7.98996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.019
PM7_LUMO_Energy_ev	5.544
PM7_COSMO_Area_square_ang	122.92
PM7_COSMO_Volue_cubic_ang	103.68
PM7_Electron_Affinity_ev	-5.544
PM7_Ionization_Energy_ev	5.019
PM7_Energy_Gap_ev	10.563
PM7_Global_Hardness_ev	5.2815
PM7_Global_Softness_ev	0.18934014957871817
PM7_Chemical_Potential_ev	0.2625
PM7_Electronigativity_ev	-0.2625
PM7_Back_Donation_Energy_ev	-1.320375
PM7_Electrophilicity_ev	0.006523359840954274
OPENEYE_Name	but-2-ynoate
SMILES	C(#CC)C(=O)[O-]
Canonical_SMILES	CC#CC(=O)O
InChI	1/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6)/p-1/fC4H3O2/q-1
InChI_3D	1S/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6)
AuxInfo	1/1/N:4,2,1,3,5,6/E:(5,6)/F:m/E:m/rA:9nCCCCO-OHHH/rB:t1;s1;s2;s3;d3;s4;s4;s4;/rC:;1,0,0;-1,0,0;2,0,0;-1.5,-.866,0;-1.5,.866,0;2,.5,0;2.5,0,0;2,-.5,0;
Duplicates	ChEBI178200
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178200.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178200.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178200.sdf