CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194799 (107983)

Formula C₈H₇FO₂

MW 154.14

InChIKey KOFFXZYMDLWRHX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 1.7339

PSA 37.3

MR 38.6175

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.16086

PM7_Total_Energy_ev -2133.38862

PM7_Electronic_Energy_ev -9574.56784

PM7_Dipole_Debye 2.25251

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.593

PM7_LUMO_Energy_ev -1.176

PM7_COSMO_Area_square_ang 173.92

PM7_COSMO_Volue_cubic_ang 171.79

PM7_Electron_Affinity_ev 1.176

PM7_Ionization_Energy_ev 9.593

PM7_Energy_Gap_ev 8.417

PM7_Global_Hardness_ev 4.2085

PM7_Global_Softness_ev 0.23761435190685518

PM7_Chemical_Potential_ev -5.3845

PM7_Electronigativity_ev 5.3845

PM7_Back_Donation_Energy_ev -1.052125

PM7_Electrophilicity_ev 3.4445574729713675

OPENEYE_Name 1-(5-fluoro-2-hydroxy-phenyl)ethanone

SMILES c1cc(cc(c1O)C(=O)C)F

Canonical_SMILES Fc1ccc(c(c1)C(=O)C)O

InChI 1/C8H7FO2/c1-5(10)7-4-6(9)2-3-8(7)11/h2-4,11H,1H3

InChI_3D 1S/C8H7FO2/c1-5(10)7-4-6(9)2-3-8(7)11/h2-4,11H,1H3

AuxInfo 1/0/N:8,2,1,3,7,6,4,5,11,9,10/rA:18nCCCCCCCCOOFHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;s7;d7;s5;s6;s1;s2;s3;s8;s8;s8;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;1.7313,-1.0038,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8489,.0616,0;2.3502,.9284,0;3.0329,.7444,0;.433,-1.25,0;

Duplicates ChEBI194799

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194799.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194799.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194799.sdf

Formula	C₈H₇FO₂
MW	154.14
InChIKey	KOFFXZYMDLWRHX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	1.7339
PSA	37.3
MR	38.6175
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.16086
PM7_Total_Energy_ev	-2133.38862
PM7_Electronic_Energy_ev	-9574.56784
PM7_Dipole_Debye	2.25251
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.593
PM7_LUMO_Energy_ev	-1.176
PM7_COSMO_Area_square_ang	173.92
PM7_COSMO_Volue_cubic_ang	171.79
PM7_Electron_Affinity_ev	1.176
PM7_Ionization_Energy_ev	9.593
PM7_Energy_Gap_ev	8.417
PM7_Global_Hardness_ev	4.2085
PM7_Global_Softness_ev	0.23761435190685518
PM7_Chemical_Potential_ev	-5.3845
PM7_Electronigativity_ev	5.3845
PM7_Back_Donation_Energy_ev	-1.052125
PM7_Electrophilicity_ev	3.4445574729713675
OPENEYE_Name	1-(5-fluoro-2-hydroxy-phenyl)ethanone
SMILES	c1cc(cc(c1O)C(=O)C)F
Canonical_SMILES	Fc1ccc(c(c1)C(=O)C)O
InChI	1/C8H7FO2/c1-5(10)7-4-6(9)2-3-8(7)11/h2-4,11H,1H3
InChI_3D	1S/C8H7FO2/c1-5(10)7-4-6(9)2-3-8(7)11/h2-4,11H,1H3
AuxInfo	1/0/N:8,2,1,3,7,6,4,5,11,9,10/rA:18nCCCCCCCCOOFHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;s7;d7;s5;s6;s1;s2;s3;s8;s8;s8;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;1.7313,-1.0038,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8489,.0616,0;2.3502,.9284,0;3.0329,.7444,0;.433,-1.25,0;
Duplicates	ChEBI194799
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194799.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194799.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194799.sdf