CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194918 (108105)

Formula C₁₀H₈O₃

MW 176.17

InChIKey YMZTUCZCQMQFMK-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 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 1.44

logP 2.4394

PSA 50.44

MR 48.1393

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.92798

PM7_Total_Energy_ev -2221.46919

PM7_Electronic_Energy_ev -11576.03046

PM7_Dipole_Debye 2.46118

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.32

PM7_LUMO_Energy_ev -1.098

PM7_COSMO_Area_square_ang 197.24

PM7_COSMO_Volue_cubic_ang 200.66

PM7_Electron_Affinity_ev 1.098

PM7_Ionization_Energy_ev 9.32

PM7_Energy_Gap_ev 8.222

PM7_Global_Hardness_ev 4.111

PM7_Global_Softness_ev 0.24324981756263683

PM7_Chemical_Potential_ev -5.209

PM7_Electronigativity_ev 5.209

PM7_Back_Donation_Energy_ev -1.02775

PM7_Electrophilicity_ev 3.3001314765263925

OPENEYE_Name 3-methylbenzofuran-2-carboxylic acid

SMILES c1ccc2c(c1)c(c(o2)C(=O)O)C

Canonical_SMILES OC(=O)c1oc2c(c1C)cccc2

InChI 1/C10H8O3/c1-6-7-4-2-3-5-8(7)13-9(6)10(11)12/h2-5H,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H8O3/c1-6-7-4-2-3-5-8(7)13-9(6)10(11)12/h2-5H,1H3,(H,11,12)

AuxInfo 1/1/N:10,1,2,3,4,6,5,7,8,9,11,13,12/E:(11,12)/F:10,1,2,3,4,6,5,7,8,9,13,11,12/rA:21nCCCCCCCCCCOOOHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s8;s6;d9;s7s8;s9;s1;s2;s3;s4;s10;s10;s10;s13;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;3.0028,-1.2636,0;4.7858,-.3636,0;2.6938,1.3169,0;4.7857,1.3684,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;5.2857,1.3684,0;

Duplicates ChEBI194918

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194918.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194918.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194918.sdf

Formula	C₁₀H₈O₃
MW	176.17
InChIKey	YMZTUCZCQMQFMK-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	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	1.44
logP	2.4394
PSA	50.44
MR	48.1393
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.92798
PM7_Total_Energy_ev	-2221.46919
PM7_Electronic_Energy_ev	-11576.03046
PM7_Dipole_Debye	2.46118
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.32
PM7_LUMO_Energy_ev	-1.098
PM7_COSMO_Area_square_ang	197.24
PM7_COSMO_Volue_cubic_ang	200.66
PM7_Electron_Affinity_ev	1.098
PM7_Ionization_Energy_ev	9.32
PM7_Energy_Gap_ev	8.222
PM7_Global_Hardness_ev	4.111
PM7_Global_Softness_ev	0.24324981756263683
PM7_Chemical_Potential_ev	-5.209
PM7_Electronigativity_ev	5.209
PM7_Back_Donation_Energy_ev	-1.02775
PM7_Electrophilicity_ev	3.3001314765263925
OPENEYE_Name	3-methylbenzofuran-2-carboxylic acid
SMILES	c1ccc2c(c1)c(c(o2)C(=O)O)C
Canonical_SMILES	OC(=O)c1oc2c(c1C)cccc2
InChI	1/C10H8O3/c1-6-7-4-2-3-5-8(7)13-9(6)10(11)12/h2-5H,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H8O3/c1-6-7-4-2-3-5-8(7)13-9(6)10(11)12/h2-5H,1H3,(H,11,12)
AuxInfo	1/1/N:10,1,2,3,4,6,5,7,8,9,11,13,12/E:(11,12)/F:10,1,2,3,4,6,5,7,8,9,13,11,12/rA:21nCCCCCCCCCCOOOHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s8;s6;d9;s7s8;s9;s1;s2;s3;s4;s10;s10;s10;s13;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;3.0028,-1.2636,0;4.7858,-.3636,0;2.6938,1.3169,0;4.7857,1.3684,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;5.2857,1.3684,0;
Duplicates	ChEBI194918
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194918.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194918.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194918.sdf