CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30847 (8974)

Formula C₅H₃O₃

MW 111.08

InChIKey IHCCAYCGZOLTEU-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 0.63

logP 0.9778

PSA 50.44

MR 25.6673

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.52013

PM7_Total_Energy_ev -1541.18349

PM7_Electronic_Energy_ev -5635.39954

PM7_Dipole_Debye 9.27713

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.759

PM7_LUMO_Energy_ev 4.028

PM7_COSMO_Area_square_ang 132.64

PM7_COSMO_Volue_cubic_ang 122.18

PM7_Electron_Affinity_ev -4.028

PM7_Ionization_Energy_ev 4.759

PM7_Energy_Gap_ev 8.787

PM7_Global_Hardness_ev 4.3935

PM7_Global_Softness_ev 0.22760896779333106

PM7_Chemical_Potential_ev -0.3655

PM7_Electronigativity_ev 0.3655

PM7_Back_Donation_Energy_ev -1.098375

PM7_Electrophilicity_ev 0.015203169454876523

OPENEYE_Name furan-3-carboxylate

SMILES c1cocc1C(=O)[O-]

Canonical_SMILES OC(=O)c1cocc1

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

InChI_3D 1S/C5H4O3/c6-5(7)4-1-2-8-3-4/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:d1;;s1d3;s4;s5;d5;s2s3;s1;s2;s3;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.5883,-.8097,0;2.583,-.7064,0;1.1805,-1.7228,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;

Duplicates ChEBI30847

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30847.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30847.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30847.sdf

Formula	C₅H₃O₃
MW	111.08
InChIKey	IHCCAYCGZOLTEU-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	0.63
logP	0.9778
PSA	50.44
MR	25.6673
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.52013
PM7_Total_Energy_ev	-1541.18349
PM7_Electronic_Energy_ev	-5635.39954
PM7_Dipole_Debye	9.27713
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.759
PM7_LUMO_Energy_ev	4.028
PM7_COSMO_Area_square_ang	132.64
PM7_COSMO_Volue_cubic_ang	122.18
PM7_Electron_Affinity_ev	-4.028
PM7_Ionization_Energy_ev	4.759
PM7_Energy_Gap_ev	8.787
PM7_Global_Hardness_ev	4.3935
PM7_Global_Softness_ev	0.22760896779333106
PM7_Chemical_Potential_ev	-0.3655
PM7_Electronigativity_ev	0.3655
PM7_Back_Donation_Energy_ev	-1.098375
PM7_Electrophilicity_ev	0.015203169454876523
OPENEYE_Name	furan-3-carboxylate
SMILES	c1cocc1C(=O)[O-]
Canonical_SMILES	OC(=O)c1cocc1
InChI	1/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)/p-1/fC5H3O3/q-1
InChI_3D	1S/C5H4O3/c6-5(7)4-1-2-8-3-4/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:d1;;s1d3;s4;s5;d5;s2s3;s1;s2;s3;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.5883,-.8097,0;2.583,-.7064,0;1.1805,-1.7228,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;
Duplicates	ChEBI30847
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30847.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30847.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30847.sdf