CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189806 (103947)

Formula C₈H₆O₂

MW 134.13

InChIKey CFBCZETZIPZOGW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 17

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 2.1384

PSA 33.37

MR 38.237

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.35132

PM7_Total_Energy_ev -1653.08869

PM7_Electronic_Energy_ev -7615.35647

PM7_Dipole_Debye 1.09705

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.803

PM7_LUMO_Energy_ev -0.317

PM7_COSMO_Area_square_ang 157.47

PM7_COSMO_Volue_cubic_ang 154.43

PM7_Electron_Affinity_ev 0.317

PM7_Ionization_Energy_ev 8.803

PM7_Energy_Gap_ev 8.486

PM7_Global_Hardness_ev 4.243

PM7_Global_Softness_ev 0.23568230025925052

PM7_Chemical_Potential_ev -4.56

PM7_Electronigativity_ev 4.56

PM7_Back_Donation_Energy_ev -1.06075

PM7_Electrophilicity_ev 2.450341739335376

OPENEYE_Name benzofuran-4-ol

SMILES c1cc2c(cco2)c(c1)O

Canonical_SMILES Oc1cccc2c1cco2

InChI 1/C8H6O2/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,9H

InChI_3D 1S/C8H6O2/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,9H

AuxInfo 1/0/N:1,3,2,4,5,6,8,7,10,9/rA:16nCCCCCCCCOOHHHHHH/rB:d1;s1;;d4;s4;s2d6;d3s6;s5s7;s8;s1;s2;s3;s4;s5;s10;/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;2.6938,1.3169,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;3.7858,.5023,0;1.3004,-1.748,0;

Duplicates ChEBI189806

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189806.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189806.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189806.sdf

Formula	C₈H₆O₂
MW	134.13
InChIKey	CFBCZETZIPZOGW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	17
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	2.1384
PSA	33.37
MR	38.237
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.35132
PM7_Total_Energy_ev	-1653.08869
PM7_Electronic_Energy_ev	-7615.35647
PM7_Dipole_Debye	1.09705
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.803
PM7_LUMO_Energy_ev	-0.317
PM7_COSMO_Area_square_ang	157.47
PM7_COSMO_Volue_cubic_ang	154.43
PM7_Electron_Affinity_ev	0.317
PM7_Ionization_Energy_ev	8.803
PM7_Energy_Gap_ev	8.486
PM7_Global_Hardness_ev	4.243
PM7_Global_Softness_ev	0.23568230025925052
PM7_Chemical_Potential_ev	-4.56
PM7_Electronigativity_ev	4.56
PM7_Back_Donation_Energy_ev	-1.06075
PM7_Electrophilicity_ev	2.450341739335376
OPENEYE_Name	benzofuran-4-ol
SMILES	c1cc2c(cco2)c(c1)O
Canonical_SMILES	Oc1cccc2c1cco2
InChI	1/C8H6O2/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,9H
InChI_3D	1S/C8H6O2/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,9H
AuxInfo	1/0/N:1,3,2,4,5,6,8,7,10,9/rA:16nCCCCCCCCOOHHHHHH/rB:d1;s1;;d4;s4;s2d6;d3s6;s5s7;s8;s1;s2;s3;s4;s5;s10;/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;2.6938,1.3169,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;3.7858,.5023,0;1.3004,-1.748,0;
Duplicates	ChEBI189806
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189806.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189806.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189806.sdf