CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16739 (5860)

Formula C₅H₃O₃

MW 111.08

InChIKey SMNDYUVBFMFKNZ-HMPOKUBRNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 12

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.58

logP 0.9778

PSA 50.44

MR 25.6673

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.70077

PM7_Total_Energy_ev -1541.10288

PM7_Electronic_Energy_ev -5639.14197

PM7_Dipole_Debye 8.53708

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.135

PM7_LUMO_Energy_ev 4.162

PM7_COSMO_Area_square_ang 133.97

PM7_COSMO_Volue_cubic_ang 122.71

PM7_Electron_Affinity_ev -4.162

PM7_Ionization_Energy_ev 5.135

PM7_Energy_Gap_ev 9.297

PM7_Global_Hardness_ev 4.6485

PM7_Global_Softness_ev 0.21512315800795956

PM7_Chemical_Potential_ev -0.4865

PM7_Electronigativity_ev 0.4865

PM7_Back_Donation_Energy_ev -1.162125

PM7_Electrophilicity_ev 0.025457916532214693

OPENEYE_Name furan-2-carboxylate

SMILES c1cc(oc1)C(=O)[O-]

Canonical_SMILES OC(=O)c1ccco1

InChI 1/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)/p-1/fC5H3O3/q-1

InChI_3D 1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/E:(6,7)/F:m/E:m/rA:11nCCCCCO-OOHHH/rB:s1;d1;d2;s4;s5;d5;s3s4;s1;s2;s3;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;2.4741,2.2373,0;3.007,.5893,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;

Duplicates ChEBI16739

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16739.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16739.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16739.sdf

Formula	C₅H₃O₃
MW	111.08
InChIKey	SMNDYUVBFMFKNZ-HMPOKUBRNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	12
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.58
logP	0.9778
PSA	50.44
MR	25.6673
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.70077
PM7_Total_Energy_ev	-1541.10288
PM7_Electronic_Energy_ev	-5639.14197
PM7_Dipole_Debye	8.53708
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.135
PM7_LUMO_Energy_ev	4.162
PM7_COSMO_Area_square_ang	133.97
PM7_COSMO_Volue_cubic_ang	122.71
PM7_Electron_Affinity_ev	-4.162
PM7_Ionization_Energy_ev	5.135
PM7_Energy_Gap_ev	9.297
PM7_Global_Hardness_ev	4.6485
PM7_Global_Softness_ev	0.21512315800795956
PM7_Chemical_Potential_ev	-0.4865
PM7_Electronigativity_ev	0.4865
PM7_Back_Donation_Energy_ev	-1.162125
PM7_Electrophilicity_ev	0.025457916532214693
OPENEYE_Name	furan-2-carboxylate
SMILES	c1cc(oc1)C(=O)[O-]
Canonical_SMILES	OC(=O)c1ccco1
InChI	1/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)/p-1/fC5H3O3/q-1
InChI_3D	1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/E:(6,7)/F:m/E:m/rA:11nCCCCCO-OOHHH/rB:s1;d1;d2;s4;s5;d5;s3s4;s1;s2;s3;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;2.4741,2.2373,0;3.007,.5893,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;
Duplicates	ChEBI16739
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16739.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16739.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16739.sdf