CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194895 (108083)

Formula C₆H₆O₃

MW 126.11

InChIKey BNYIQEFWGSXIKQ-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 15

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 0.16

logP 1.2862

PSA 50.44

MR 30.6333

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.1983

PM7_Total_Energy_ev -1703.27424

PM7_Electronic_Energy_ev -7215.02937

PM7_Dipole_Debye 2.30632

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.852

PM7_LUMO_Energy_ev -0.623

PM7_COSMO_Area_square_ang 151.33

PM7_COSMO_Volue_cubic_ang 145.06

PM7_Electron_Affinity_ev 0.623

PM7_Ionization_Energy_ev 9.852

PM7_Energy_Gap_ev 9.229

PM7_Global_Hardness_ev 4.6145

PM7_Global_Softness_ev 0.21670820240546104

PM7_Chemical_Potential_ev -5.2375

PM7_Electronigativity_ev 5.2375

PM7_Back_Donation_Energy_ev -1.153625

PM7_Electrophilicity_ev 2.9723053689457144

OPENEYE_Name 3-methylfuran-2-carboxylic acid

SMILES c1coc(c1C)C(=O)O

Canonical_SMILES OC(=O)c1occc1C

InChI 1/C6H6O3/c1-4-2-3-9-5(4)6(7)8/h2-3H,1H3,(H,7,8)/f/h7H

InChI_3D 1S/C6H6O3/c1-4-2-3-9-5(4)6(7)8/h2-3H,1H3,(H,7,8)

AuxInfo 1/1/N:6,1,2,3,4,5,7,9,8/E:(7,8)/F:6,1,2,3,4,5,9,7,8/rA:15nCCCCCCOOOHHHHHH/rB:d1;s1;d3;s4;s3;d5;s2s4;s5;s1;s2;s6;s6;s6;s9;/rC:;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;2.2648,1.2595,0;1.5883,-.8097,0;3.007,.5893,0;.5008,1.5426,0;2.4741,2.2373,0;-.2944,-.4041,0;-.7821,1.1061,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;2.9498,2.3912,0;

Duplicates ChEBI194895

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194895.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194895.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194895.sdf

Formula	C₆H₆O₃
MW	126.11
InChIKey	BNYIQEFWGSXIKQ-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	15
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	0.16
logP	1.2862
PSA	50.44
MR	30.6333
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.1983
PM7_Total_Energy_ev	-1703.27424
PM7_Electronic_Energy_ev	-7215.02937
PM7_Dipole_Debye	2.30632
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.852
PM7_LUMO_Energy_ev	-0.623
PM7_COSMO_Area_square_ang	151.33
PM7_COSMO_Volue_cubic_ang	145.06
PM7_Electron_Affinity_ev	0.623
PM7_Ionization_Energy_ev	9.852
PM7_Energy_Gap_ev	9.229
PM7_Global_Hardness_ev	4.6145
PM7_Global_Softness_ev	0.21670820240546104
PM7_Chemical_Potential_ev	-5.2375
PM7_Electronigativity_ev	5.2375
PM7_Back_Donation_Energy_ev	-1.153625
PM7_Electrophilicity_ev	2.9723053689457144
OPENEYE_Name	3-methylfuran-2-carboxylic acid
SMILES	c1coc(c1C)C(=O)O
Canonical_SMILES	OC(=O)c1occc1C
InChI	1/C6H6O3/c1-4-2-3-9-5(4)6(7)8/h2-3H,1H3,(H,7,8)/f/h7H
InChI_3D	1S/C6H6O3/c1-4-2-3-9-5(4)6(7)8/h2-3H,1H3,(H,7,8)
AuxInfo	1/1/N:6,1,2,3,4,5,7,9,8/E:(7,8)/F:6,1,2,3,4,5,9,7,8/rA:15nCCCCCCOOOHHHHHH/rB:d1;s1;d3;s4;s3;d5;s2s4;s5;s1;s2;s6;s6;s6;s9;/rC:;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;2.2648,1.2595,0;1.5883,-.8097,0;3.007,.5893,0;.5008,1.5426,0;2.4741,2.2373,0;-.2944,-.4041,0;-.7821,1.1061,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;2.9498,2.3912,0;
Duplicates	ChEBI194895
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194895.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194895.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194895.sdf