CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39876 (12827)

Formula C₆H₅FO₂

MW 128.1

InChIKey DXOSJQLIRGXWCF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.55

logP 1.2369

PSA 40.46

MR 30.446

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.41662

PM7_Total_Energy_ev -1860.29367

PM7_Electronic_Energy_ev -7346.21959

PM7_Dipole_Debye 3.90138

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.328

PM7_LUMO_Energy_ev -0.396

PM7_COSMO_Area_square_ang 144.73

PM7_COSMO_Volue_cubic_ang 137.62

PM7_Electron_Affinity_ev 0.396

PM7_Ionization_Energy_ev 9.328

PM7_Energy_Gap_ev 8.932

PM7_Global_Hardness_ev 4.466

PM7_Global_Softness_ev 0.2239140170174653

PM7_Chemical_Potential_ev -4.862

PM7_Electronigativity_ev 4.862

PM7_Back_Donation_Energy_ev -1.1165

PM7_Electrophilicity_ev 2.6465566502463056

OPENEYE_Name 3-fluorobenzene-1,2-diol

SMILES c1cc(c(c(c1)F)O)O

Canonical_SMILES Oc1c(O)cccc1F

InChI 1/C6H5FO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H

InChI_3D 1S/C6H5FO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H

AuxInfo 1/0/N:1,3,2,6,4,5,9,7,8/rA:14nCCCCCCOOFHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;s6;s1;s2;s3;s7;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;2.1662,.2456,0;1.7365,2.5001,0;

Duplicates ChEBI39876

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39876.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39876.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39876.sdf

Formula	C₆H₅FO₂
MW	128.1
InChIKey	DXOSJQLIRGXWCF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.55
logP	1.2369
PSA	40.46
MR	30.446
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.41662
PM7_Total_Energy_ev	-1860.29367
PM7_Electronic_Energy_ev	-7346.21959
PM7_Dipole_Debye	3.90138
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.328
PM7_LUMO_Energy_ev	-0.396
PM7_COSMO_Area_square_ang	144.73
PM7_COSMO_Volue_cubic_ang	137.62
PM7_Electron_Affinity_ev	0.396
PM7_Ionization_Energy_ev	9.328
PM7_Energy_Gap_ev	8.932
PM7_Global_Hardness_ev	4.466
PM7_Global_Softness_ev	0.2239140170174653
PM7_Chemical_Potential_ev	-4.862
PM7_Electronigativity_ev	4.862
PM7_Back_Donation_Energy_ev	-1.1165
PM7_Electrophilicity_ev	2.6465566502463056
OPENEYE_Name	3-fluorobenzene-1,2-diol
SMILES	c1cc(c(c(c1)F)O)O
Canonical_SMILES	Oc1c(O)cccc1F
InChI	1/C6H5FO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H
InChI_3D	1S/C6H5FO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H
AuxInfo	1/0/N:1,3,2,6,4,5,9,7,8/rA:14nCCCCCCOOFHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;s6;s1;s2;s3;s7;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;2.1662,.2456,0;1.7365,2.5001,0;
Duplicates	ChEBI39876
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39876.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39876.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39876.sdf