CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178061 (94232)

Formula C₆H₆O₃

MW 126.11

InChIKey VYSRZETUSAOIMP-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 3

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 0.29

logP 0.9067

PSA 50.44

MR 30.2528

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.9598

PM7_Total_Energy_ev -1703.26738

PM7_Electronic_Energy_ev -7103.7495

PM7_Dipole_Debye 1.65978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.385

PM7_LUMO_Energy_ev 0.249

PM7_COSMO_Area_square_ang 153.5

PM7_COSMO_Volue_cubic_ang 145.57

PM7_Electron_Affinity_ev -0.249

PM7_Ionization_Energy_ev 9.385

PM7_Energy_Gap_ev 9.634

PM7_Global_Hardness_ev 4.817

PM7_Global_Softness_ev 0.2075980900975711

PM7_Chemical_Potential_ev -4.568

PM7_Electronigativity_ev 4.568

PM7_Back_Donation_Energy_ev -1.20425

PM7_Electrophilicity_ev 2.1659356445920697

OPENEYE_Name 2-(2-furyl)acetic acid

SMILES c1cc(oc1)CC(=O)O

Canonical_SMILES OC(=O)Cc1ccco1

InChI 1/C6H6O3/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)/f/h7H

InChI_3D 1S/C6H6O3/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)

AuxInfo 1/1/N:1,2,3,6,4,5,7,9,8/E:(7,8)/F:1,2,3,6,4,5,9,7,8/rA:15nCCCCCCOOOHHHHHH/rB:s1;d1;d2;;s4s5;d5;s3s4;s5;s1;s2;s3;s6;s6;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.2163,1.5672,0;2.2648,1.2595,0;3.9585,.897,0;.5008,1.5426,0;3.4256,2.545,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.1109,1.7352,0;2.4186,.7837,0;3.9013,2.6989,0;

Duplicates ChEBI178061

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178061.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178061.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178061.sdf

Formula	C₆H₆O₃
MW	126.11
InChIKey	VYSRZETUSAOIMP-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	3
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	0.29
logP	0.9067
PSA	50.44
MR	30.2528
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.9598
PM7_Total_Energy_ev	-1703.26738
PM7_Electronic_Energy_ev	-7103.7495
PM7_Dipole_Debye	1.65978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.385
PM7_LUMO_Energy_ev	0.249
PM7_COSMO_Area_square_ang	153.5
PM7_COSMO_Volue_cubic_ang	145.57
PM7_Electron_Affinity_ev	-0.249
PM7_Ionization_Energy_ev	9.385
PM7_Energy_Gap_ev	9.634
PM7_Global_Hardness_ev	4.817
PM7_Global_Softness_ev	0.2075980900975711
PM7_Chemical_Potential_ev	-4.568
PM7_Electronigativity_ev	4.568
PM7_Back_Donation_Energy_ev	-1.20425
PM7_Electrophilicity_ev	2.1659356445920697
OPENEYE_Name	2-(2-furyl)acetic acid
SMILES	c1cc(oc1)CC(=O)O
Canonical_SMILES	OC(=O)Cc1ccco1
InChI	1/C6H6O3/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)/f/h7H
InChI_3D	1S/C6H6O3/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)
AuxInfo	1/1/N:1,2,3,6,4,5,7,9,8/E:(7,8)/F:1,2,3,6,4,5,9,7,8/rA:15nCCCCCCOOOHHHHHH/rB:s1;d1;d2;;s4s5;d5;s3s4;s5;s1;s2;s3;s6;s6;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.2163,1.5672,0;2.2648,1.2595,0;3.9585,.897,0;.5008,1.5426,0;3.4256,2.545,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.1109,1.7352,0;2.4186,.7837,0;3.9013,2.6989,0;
Duplicates	ChEBI178061
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178061.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178061.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178061.sdf