CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194796 (107981)

Formula C₈H₉FO₂

MW 156.16

InChIKey NYBQJSDOTHNMHG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.78

logP 0.8103

PSA 40.46

MR 38.6556

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.28739

PM7_Total_Energy_ev -2160.03394

PM7_Electronic_Energy_ev -9954.48482

PM7_Dipole_Debye 2.07469

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.67

PM7_LUMO_Energy_ev -0.095

PM7_COSMO_Area_square_ang 181.55

PM7_COSMO_Volue_cubic_ang 180.14

PM7_Electron_Affinity_ev 0.095

PM7_Ionization_Energy_ev 9.67

PM7_Energy_Gap_ev 9.575

PM7_Global_Hardness_ev 4.7875

PM7_Global_Softness_ev 0.20887728459530025

PM7_Chemical_Potential_ev -4.8825

PM7_Electronigativity_ev 4.8825

PM7_Back_Donation_Energy_ev -1.196875

PM7_Electrophilicity_ev 2.4896925587467362

OPENEYE_Name [2-fluoro-3-(hydroxymethyl)phenyl]methanol

SMILES c1cc(c(c(c1)CO)F)CO

Canonical_SMILES OCc1cccc(c1F)CO

InChI 1/C8H9FO2/c9-8-6(4-10)2-1-3-7(8)5-11/h1-3,10-11H,4-5H2

InChI_3D 1S/C8H9FO2/c9-8-6(4-10)2-1-3-7(8)5-11/h1-3,10-11H,4-5H2

AuxInfo 1/0/N:1,2,3,7,8,4,5,6,11,9,10/E:(2,3)(4,5)(6,7)(10,11)/rA:20nCCCCCCCCOOFHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s5;s7;s8;s6;s1;s2;s3;s7;s7;s8;s8;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;-2.6025,2.4976,0;2.6025,2.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;1.4863,2.4339,0;1.9837,1.5664,0;-3.0348,2.2463,0;2.604,2.9976,0;

Duplicates ChEBI194796

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194796.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194796.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194796.sdf

Formula	C₈H₉FO₂
MW	156.16
InChIKey	NYBQJSDOTHNMHG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.78
logP	0.8103
PSA	40.46
MR	38.6556
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.28739
PM7_Total_Energy_ev	-2160.03394
PM7_Electronic_Energy_ev	-9954.48482
PM7_Dipole_Debye	2.07469
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.67
PM7_LUMO_Energy_ev	-0.095
PM7_COSMO_Area_square_ang	181.55
PM7_COSMO_Volue_cubic_ang	180.14
PM7_Electron_Affinity_ev	0.095
PM7_Ionization_Energy_ev	9.67
PM7_Energy_Gap_ev	9.575
PM7_Global_Hardness_ev	4.7875
PM7_Global_Softness_ev	0.20887728459530025
PM7_Chemical_Potential_ev	-4.8825
PM7_Electronigativity_ev	4.8825
PM7_Back_Donation_Energy_ev	-1.196875
PM7_Electrophilicity_ev	2.4896925587467362
OPENEYE_Name	[2-fluoro-3-(hydroxymethyl)phenyl]methanol
SMILES	c1cc(c(c(c1)CO)F)CO
Canonical_SMILES	OCc1cccc(c1F)CO
InChI	1/C8H9FO2/c9-8-6(4-10)2-1-3-7(8)5-11/h1-3,10-11H,4-5H2
InChI_3D	1S/C8H9FO2/c9-8-6(4-10)2-1-3-7(8)5-11/h1-3,10-11H,4-5H2
AuxInfo	1/0/N:1,2,3,7,8,4,5,6,11,9,10/E:(2,3)(4,5)(6,7)(10,11)/rA:20nCCCCCCCCOOFHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s5;s7;s8;s6;s1;s2;s3;s7;s7;s8;s8;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;-2.6025,2.4976,0;2.6025,2.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;1.4863,2.4339,0;1.9837,1.5664,0;-3.0348,2.2463,0;2.604,2.9976,0;
Duplicates	ChEBI194796
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194796.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194796.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194796.sdf