CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42533 (13140)

Formula C₆H₅FO

MW 112.1

InChIKey RHMPLDJJXGPMEX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 1.5313

PSA 20.23

MR 28.423

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.33977

PM7_Total_Energy_ev -1565.1585

PM7_Electronic_Energy_ev -5813.22555

PM7_Dipole_Debye 1.79652

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.454

PM7_LUMO_Energy_ev -0.427

PM7_COSMO_Area_square_ang 136.74

PM7_COSMO_Volue_cubic_ang 127.76

PM7_Electron_Affinity_ev 0.427

PM7_Ionization_Energy_ev 9.454

PM7_Energy_Gap_ev 9.027

PM7_Global_Hardness_ev 4.5135

PM7_Global_Softness_ev 0.2215575495735017

PM7_Chemical_Potential_ev -4.9405

PM7_Electronigativity_ev 4.9405

PM7_Back_Donation_Energy_ev -1.128375

PM7_Electrophilicity_ev 2.7039481832280936

OPENEYE_Name 4-fluorophenol

SMILES c1cc(ccc1O)F

Canonical_SMILES Oc1ccc(cc1)F

InChI 1/C6H5FO/c7-5-1-3-6(8)4-2-5/h1-4,8H

InChI_3D 1S/C6H5FO/c7-5-1-3-6(8)4-2-5/h1-4,8H

AuxInfo 1/0/N:3,4,1,2,6,5,8,7/E:(1,2)(3,4)/rA:13nCCCCCCOFHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s1;s2;s3;s4;s7;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;

Duplicates ChEBI42533

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42533.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42533.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42533.sdf

Formula	C₆H₅FO
MW	112.1
InChIKey	RHMPLDJJXGPMEX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	1.5313
PSA	20.23
MR	28.423
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.33977
PM7_Total_Energy_ev	-1565.1585
PM7_Electronic_Energy_ev	-5813.22555
PM7_Dipole_Debye	1.79652
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.454
PM7_LUMO_Energy_ev	-0.427
PM7_COSMO_Area_square_ang	136.74
PM7_COSMO_Volue_cubic_ang	127.76
PM7_Electron_Affinity_ev	0.427
PM7_Ionization_Energy_ev	9.454
PM7_Energy_Gap_ev	9.027
PM7_Global_Hardness_ev	4.5135
PM7_Global_Softness_ev	0.2215575495735017
PM7_Chemical_Potential_ev	-4.9405
PM7_Electronigativity_ev	4.9405
PM7_Back_Donation_Energy_ev	-1.128375
PM7_Electrophilicity_ev	2.7039481832280936
OPENEYE_Name	4-fluorophenol
SMILES	c1cc(ccc1O)F
Canonical_SMILES	Oc1ccc(cc1)F
InChI	1/C6H5FO/c7-5-1-3-6(8)4-2-5/h1-4,8H
InChI_3D	1S/C6H5FO/c7-5-1-3-6(8)4-2-5/h1-4,8H
AuxInfo	1/0/N:3,4,1,2,6,5,8,7/E:(1,2)(3,4)/rA:13nCCCCCCOFHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s1;s2;s3;s4;s7;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;
Duplicates	ChEBI42533
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42533.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42533.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42533.sdf