CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194611 (107784)

Formula C₁₀H₈O₃

MW 176.17

InChIKey QWMVFCMIUUHJDH-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 22

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 1.29

logP 2.0599

PSA 50.44

MR 47.7588

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.20654

PM7_Total_Energy_ev -2221.52122

PM7_Electronic_Energy_ev -11470.52503

PM7_Dipole_Debye 1.82784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.13

PM7_LUMO_Energy_ev -0.493

PM7_COSMO_Area_square_ang 198.36

PM7_COSMO_Volue_cubic_ang 203.57

PM7_Electron_Affinity_ev 0.493

PM7_Ionization_Energy_ev 9.13

PM7_Energy_Gap_ev 8.637

PM7_Global_Hardness_ev 4.3185

PM7_Global_Softness_ev 0.2315618849137432

PM7_Chemical_Potential_ev -4.8115

PM7_Electronigativity_ev 4.8115

PM7_Back_Donation_Energy_ev -1.079625

PM7_Electrophilicity_ev 2.6803904422832003

OPENEYE_Name 2-(benzofuran-3-yl)acetic acid

SMILES c1ccc2c(c1)c(co2)CC(=O)O

Canonical_SMILES OC(=O)Cc1coc2c1cccc2

InChI 1/C10H8O3/c11-10(12)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6H,5H2,(H,11,12)/f/h11H

InChI_3D 1S/C10H8O3/c11-10(12)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6H,5H2,(H,11,12)

AuxInfo 1/1/N:1,2,3,4,10,5,7,6,8,9,11,13,12/E:(11,12)/F:1,2,3,4,10,5,7,6,8,9,13,11,12/rA:21nCCCCCCCCCCOOOHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7s9;d9;s5s8;s9;s1;s2;s3;s4;s5;s10;s10;s13;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3117,-2.2146,0;3.0028,-1.2636,0;2.6426,-2.9578,0;2.6938,1.3169,0;4.2899,-2.4226,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.4444,-2.8981,0;

Duplicates ChEBI194611

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194611.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194611.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194611.sdf

Formula	C₁₀H₈O₃
MW	176.17
InChIKey	QWMVFCMIUUHJDH-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	22
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	1.29
logP	2.0599
PSA	50.44
MR	47.7588
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.20654
PM7_Total_Energy_ev	-2221.52122
PM7_Electronic_Energy_ev	-11470.52503
PM7_Dipole_Debye	1.82784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.13
PM7_LUMO_Energy_ev	-0.493
PM7_COSMO_Area_square_ang	198.36
PM7_COSMO_Volue_cubic_ang	203.57
PM7_Electron_Affinity_ev	0.493
PM7_Ionization_Energy_ev	9.13
PM7_Energy_Gap_ev	8.637
PM7_Global_Hardness_ev	4.3185
PM7_Global_Softness_ev	0.2315618849137432
PM7_Chemical_Potential_ev	-4.8115
PM7_Electronigativity_ev	4.8115
PM7_Back_Donation_Energy_ev	-1.079625
PM7_Electrophilicity_ev	2.6803904422832003
OPENEYE_Name	2-(benzofuran-3-yl)acetic acid
SMILES	c1ccc2c(c1)c(co2)CC(=O)O
Canonical_SMILES	OC(=O)Cc1coc2c1cccc2
InChI	1/C10H8O3/c11-10(12)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6H,5H2,(H,11,12)/f/h11H
InChI_3D	1S/C10H8O3/c11-10(12)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6H,5H2,(H,11,12)
AuxInfo	1/1/N:1,2,3,4,10,5,7,6,8,9,11,13,12/E:(11,12)/F:1,2,3,4,10,5,7,6,8,9,13,11,12/rA:21nCCCCCCCCCCOOOHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7s9;d9;s5s8;s9;s1;s2;s3;s4;s5;s10;s10;s13;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3117,-2.2146,0;3.0028,-1.2636,0;2.6426,-2.9578,0;2.6938,1.3169,0;4.2899,-2.4226,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.4444,-2.8981,0;
Duplicates	ChEBI194611
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194611.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194611.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194611.sdf