CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30845 (8972)

Formula C₅H₄O₃

MW 112.08

InChIKey SMNDYUVBFMFKNZ-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.14

logP 0.9778

PSA 50.44

MR 25.6673

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.27024

PM7_Total_Energy_ev -1553.06513

PM7_Electronic_Energy_ev -5912.03744

PM7_Dipole_Debye 2.4968

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.066

PM7_LUMO_Energy_ev -0.783

PM7_COSMO_Area_square_ang 134.87

PM7_COSMO_Volue_cubic_ang 123.43

PM7_Electron_Affinity_ev 0.783

PM7_Ionization_Energy_ev 10.066

PM7_Energy_Gap_ev 9.283

PM7_Global_Hardness_ev 4.6415

PM7_Global_Softness_ev 0.21544759237315522

PM7_Chemical_Potential_ev -5.4245

PM7_Electronigativity_ev 5.4245

PM7_Back_Donation_Energy_ev -1.160375

PM7_Electrophilicity_ev 3.1697942744802328

OPENEYE_Name furan-2-carboxylic acid

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)/f/h6H

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

AuxInfo 1/1/N:1,2,3,4,5,6,8,7/E:(6,7)/F:1,2,3,4,5,8,6,7/rA:12nCCCCCOOOHHHH/rB:s1;d1;d2;s4;d5;s3s4;s5;s1;s2;s3;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;3.007,.5893,0;.5008,1.5426,0;2.4741,2.2373,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.9498,2.3912,0;

Duplicates ChEBI30845

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30845.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30845.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30845.sdf

Formula	C₅H₄O₃
MW	112.08
InChIKey	SMNDYUVBFMFKNZ-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.14
logP	0.9778
PSA	50.44
MR	25.6673
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.27024
PM7_Total_Energy_ev	-1553.06513
PM7_Electronic_Energy_ev	-5912.03744
PM7_Dipole_Debye	2.4968
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.066
PM7_LUMO_Energy_ev	-0.783
PM7_COSMO_Area_square_ang	134.87
PM7_COSMO_Volue_cubic_ang	123.43
PM7_Electron_Affinity_ev	0.783
PM7_Ionization_Energy_ev	10.066
PM7_Energy_Gap_ev	9.283
PM7_Global_Hardness_ev	4.6415
PM7_Global_Softness_ev	0.21544759237315522
PM7_Chemical_Potential_ev	-5.4245
PM7_Electronigativity_ev	5.4245
PM7_Back_Donation_Energy_ev	-1.160375
PM7_Electrophilicity_ev	3.1697942744802328
OPENEYE_Name	furan-2-carboxylic acid
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)/f/h6H
InChI_3D	1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
AuxInfo	1/1/N:1,2,3,4,5,6,8,7/E:(6,7)/F:1,2,3,4,5,8,6,7/rA:12nCCCCCOOOHHHH/rB:s1;d1;d2;s4;d5;s3s4;s5;s1;s2;s3;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;3.007,.5893,0;.5008,1.5426,0;2.4741,2.2373,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.9498,2.3912,0;
Duplicates	ChEBI30845
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30845.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30845.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30845.sdf