CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30846 (8973)

Formula C₅H₄O₃

MW 112.08

InChIKey IHCCAYCGZOLTEU-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 0.26

logP 0.9778

PSA 50.44

MR 25.6673

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.5815

PM7_Total_Energy_ev -1553.2534

PM7_Electronic_Energy_ev -5881.13625

PM7_Dipole_Debye 2.23336

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.035

PM7_LUMO_Energy_ev -0.483

PM7_COSMO_Area_square_ang 134.23

PM7_COSMO_Volue_cubic_ang 123.76

PM7_Electron_Affinity_ev 0.483

PM7_Ionization_Energy_ev 10.035

PM7_Energy_Gap_ev 9.552

PM7_Global_Hardness_ev 4.776

PM7_Global_Softness_ev 0.20938023450586266

PM7_Chemical_Potential_ev -5.259

PM7_Electronigativity_ev 5.259

PM7_Back_Donation_Energy_ev -1.194

PM7_Electrophilicity_ev 2.895423052763819

OPENEYE_Name furan-3-carboxylic acid

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)/f/h6H

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

AuxInfo 1/1/N:1,2,3,4,5,6,8,7/E:(6,7)/F:1,2,3,4,5,8,6,7/rA:12nCCCCCOOOHHHH/rB:d1;;s1d3;s4;d5;s2s3;s5;s1;s2;s3;s8;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.5883,-.8097,0;1.1805,-1.7228,0;.5008,1.5426,0;2.583,-.7064,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;2.8764,-1.1113,0;

Duplicates ChEBI30846

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30846.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30846.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30846.sdf

Formula	C₅H₄O₃
MW	112.08
InChIKey	IHCCAYCGZOLTEU-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	0.26
logP	0.9778
PSA	50.44
MR	25.6673
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.5815
PM7_Total_Energy_ev	-1553.2534
PM7_Electronic_Energy_ev	-5881.13625
PM7_Dipole_Debye	2.23336
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.035
PM7_LUMO_Energy_ev	-0.483
PM7_COSMO_Area_square_ang	134.23
PM7_COSMO_Volue_cubic_ang	123.76
PM7_Electron_Affinity_ev	0.483
PM7_Ionization_Energy_ev	10.035
PM7_Energy_Gap_ev	9.552
PM7_Global_Hardness_ev	4.776
PM7_Global_Softness_ev	0.20938023450586266
PM7_Chemical_Potential_ev	-5.259
PM7_Electronigativity_ev	5.259
PM7_Back_Donation_Energy_ev	-1.194
PM7_Electrophilicity_ev	2.895423052763819
OPENEYE_Name	furan-3-carboxylic acid
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)/f/h6H
InChI_3D	1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)
AuxInfo	1/1/N:1,2,3,4,5,6,8,7/E:(6,7)/F:1,2,3,4,5,8,6,7/rA:12nCCCCCOOOHHHH/rB:d1;;s1d3;s4;d5;s2s3;s5;s1;s2;s3;s8;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.5883,-.8097,0;1.1805,-1.7228,0;.5008,1.5426,0;2.583,-.7064,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;2.8764,-1.1113,0;
Duplicates	ChEBI30846
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30846.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30846.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30846.sdf