CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193816 (107138)

Formula C₁₁H₁₀O₃

MW 190.2

InChIKey HHGHKYQLMIAKNK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 2.644

PSA 39.44

MR 52.9005

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.72145

PM7_Total_Energy_ev -2370.47853

PM7_Electronic_Energy_ev -13332.42744

PM7_Dipole_Debye 4.06159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.168

PM7_LUMO_Energy_ev -0.637

PM7_COSMO_Area_square_ang 212.05

PM7_COSMO_Volue_cubic_ang 225.46

PM7_Electron_Affinity_ev 0.637

PM7_Ionization_Energy_ev 9.168

PM7_Energy_Gap_ev 8.531

PM7_Global_Hardness_ev 4.2655

PM7_Global_Softness_ev 0.23443910444262103

PM7_Chemical_Potential_ev -4.9025

PM7_Electronigativity_ev 4.9025

PM7_Back_Donation_Energy_ev -1.066375

PM7_Electrophilicity_ev 2.817314060485289

OPENEYE_Name 1-(4-methoxybenzofuran-5-yl)ethanone

SMILES c1cc2c(cco2)c(c1C(=O)C)OC

Canonical_SMILES COc1c(ccc2c1cco2)C(=O)C

InChI 1/C11H10O3/c1-7(12)8-3-4-10-9(5-6-14-10)11(8)13-2/h3-6H,1-2H3

InChI_3D 1S/C11H10O3/c1-7(12)8-3-4-10-9(5-6-14-10)11(8)13-2/h3-6H,1-2H3

AuxInfo 1/0/N:10,11,1,2,3,4,9,6,5,7,8,12,14,13/rA:24nCCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;;d3;s3;s1;s2d5;s5d6;s6;s9;;d9;s4s7;s8s11;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;/rC:0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;;1.736,1.0058,0;.868,-.4978,0;-.8653,-.5013,0;-.8639,-1.5013,0;1.7332,-1.9983,0;-1.732,-.0025,0;2.6938,1.3169,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0013,0;1.483,-2.4311,0;1.9835,-1.5654,0;2.1661,-2.2485,0;

Duplicates ChEBI193816

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193816.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193816.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193816.sdf

Formula	C₁₁H₁₀O₃
MW	190.2
InChIKey	HHGHKYQLMIAKNK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	2.644
PSA	39.44
MR	52.9005
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.72145
PM7_Total_Energy_ev	-2370.47853
PM7_Electronic_Energy_ev	-13332.42744
PM7_Dipole_Debye	4.06159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.168
PM7_LUMO_Energy_ev	-0.637
PM7_COSMO_Area_square_ang	212.05
PM7_COSMO_Volue_cubic_ang	225.46
PM7_Electron_Affinity_ev	0.637
PM7_Ionization_Energy_ev	9.168
PM7_Energy_Gap_ev	8.531
PM7_Global_Hardness_ev	4.2655
PM7_Global_Softness_ev	0.23443910444262103
PM7_Chemical_Potential_ev	-4.9025
PM7_Electronigativity_ev	4.9025
PM7_Back_Donation_Energy_ev	-1.066375
PM7_Electrophilicity_ev	2.817314060485289
OPENEYE_Name	1-(4-methoxybenzofuran-5-yl)ethanone
SMILES	c1cc2c(cco2)c(c1C(=O)C)OC
Canonical_SMILES	COc1c(ccc2c1cco2)C(=O)C
InChI	1/C11H10O3/c1-7(12)8-3-4-10-9(5-6-14-10)11(8)13-2/h3-6H,1-2H3
InChI_3D	1S/C11H10O3/c1-7(12)8-3-4-10-9(5-6-14-10)11(8)13-2/h3-6H,1-2H3
AuxInfo	1/0/N:10,11,1,2,3,4,9,6,5,7,8,12,14,13/rA:24nCCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;;d3;s3;s1;s2d5;s5d6;s6;s9;;d9;s4s7;s8s11;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;/rC:0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;;1.736,1.0058,0;.868,-.4978,0;-.8653,-.5013,0;-.8639,-1.5013,0;1.7332,-1.9983,0;-1.732,-.0025,0;2.6938,1.3169,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0013,0;1.483,-2.4311,0;1.9835,-1.5654,0;2.1661,-2.2485,0;
Duplicates	ChEBI193816
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193816.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193816.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193816.sdf