CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193700 (107011)

Formula C₉H₈O₃

MW 164.16

InChIKey HHDKMGSELKNURM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.16

logP 2.147

PSA 42.6

MR 44.729

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.48505

PM7_Total_Energy_ev -2097.92457

PM7_Electronic_Energy_ev -10620.2088

PM7_Dipole_Debye 2.39874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.806

PM7_LUMO_Energy_ev -0.44

PM7_COSMO_Area_square_ang 185.12

PM7_COSMO_Volue_cubic_ang 188.12

PM7_Electron_Affinity_ev 0.44

PM7_Ionization_Energy_ev 8.806

PM7_Energy_Gap_ev 8.366

PM7_Global_Hardness_ev 4.183

PM7_Global_Softness_ev 0.2390628735357399

PM7_Chemical_Potential_ev -4.623

PM7_Electronigativity_ev 4.623

PM7_Back_Donation_Energy_ev -1.04575

PM7_Electrophilicity_ev 2.5546412861582595

OPENEYE_Name 4-methoxybenzofuran-6-ol

SMILES c1coc2c1c(cc(c2)O)OC

Canonical_SMILES COc1cc(O)cc2c1cco2

InChI 1/C9H8O3/c1-11-8-4-6(10)5-9-7(8)2-3-12-9/h2-5,10H,1H3

InChI_3D 1S/C9H8O3/c1-11-8-4-6(10)5-9-7(8)2-3-12-9/h2-5,10H,1H3

AuxInfo 1/0/N:9,1,4,3,2,7,5,8,6,11,12,10/rA:20nCCCCCCCCCOOOHHHHHHHH/rB:;;d1;s1;d2s5;s2d3;s3d5;;s4s6;s7;s8s9;s1;s2;s3;s4;s9;s9;s9;s11;/rC:2.6938,-.3125,0;.868,1.5138,0;;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;0,1.0058,0;.868,-.4978,0;1.7332,-1.9983,0;2.6938,1.3169,0;-.8675,1.5032,0;.8675,-1.4978,0;2.8483,-.788,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;1.9835,-1.5654,0;1.483,-2.4311,0;2.1661,-2.2485,0;-1.2998,1.252,0;

Duplicates ChEBI193700

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193700.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193700.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193700.sdf

Formula	C₉H₈O₃
MW	164.16
InChIKey	HHDKMGSELKNURM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.16
logP	2.147
PSA	42.6
MR	44.729
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.48505
PM7_Total_Energy_ev	-2097.92457
PM7_Electronic_Energy_ev	-10620.2088
PM7_Dipole_Debye	2.39874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.806
PM7_LUMO_Energy_ev	-0.44
PM7_COSMO_Area_square_ang	185.12
PM7_COSMO_Volue_cubic_ang	188.12
PM7_Electron_Affinity_ev	0.44
PM7_Ionization_Energy_ev	8.806
PM7_Energy_Gap_ev	8.366
PM7_Global_Hardness_ev	4.183
PM7_Global_Softness_ev	0.2390628735357399
PM7_Chemical_Potential_ev	-4.623
PM7_Electronigativity_ev	4.623
PM7_Back_Donation_Energy_ev	-1.04575
PM7_Electrophilicity_ev	2.5546412861582595
OPENEYE_Name	4-methoxybenzofuran-6-ol
SMILES	c1coc2c1c(cc(c2)O)OC
Canonical_SMILES	COc1cc(O)cc2c1cco2
InChI	1/C9H8O3/c1-11-8-4-6(10)5-9-7(8)2-3-12-9/h2-5,10H,1H3
InChI_3D	1S/C9H8O3/c1-11-8-4-6(10)5-9-7(8)2-3-12-9/h2-5,10H,1H3
AuxInfo	1/0/N:9,1,4,3,2,7,5,8,6,11,12,10/rA:20nCCCCCCCCCOOOHHHHHHHH/rB:;;d1;s1;d2s5;s2d3;s3d5;;s4s6;s7;s8s9;s1;s2;s3;s4;s9;s9;s9;s11;/rC:2.6938,-.3125,0;.868,1.5138,0;;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;0,1.0058,0;.868,-.4978,0;1.7332,-1.9983,0;2.6938,1.3169,0;-.8675,1.5032,0;.8675,-1.4978,0;2.8483,-.788,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;1.9835,-1.5654,0;1.483,-2.4311,0;2.1661,-2.2485,0;-1.2998,1.252,0;
Duplicates	ChEBI193700
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193700.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193700.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193700.sdf