CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194804 (107988)

Formula C₆H₆FNO

MW 127.12

InChIKey FKTCIWBKNWUDAX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.36

logP 0.713

PSA 33.12

MR 30.3228

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.34532

PM7_Total_Energy_ev -1764.43902

PM7_Electronic_Energy_ev -7191.78156

PM7_Dipole_Debye 1.82265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.316

PM7_LUMO_Energy_ev -0.685

PM7_COSMO_Area_square_ang 151.39

PM7_COSMO_Volue_cubic_ang 143.59

PM7_Electron_Affinity_ev 0.685

PM7_Ionization_Energy_ev 10.316

PM7_Energy_Gap_ev 9.631

PM7_Global_Hardness_ev 4.8155

PM7_Global_Softness_ev 0.20766275568476794

PM7_Chemical_Potential_ev -5.5005

PM7_Electronigativity_ev 5.5005

PM7_Back_Donation_Energy_ev -1.203875

PM7_Electrophilicity_ev 3.1414702782680926

OPENEYE_Name (3-fluoro-2-pyridyl)methanol

SMILES c1cc(c(nc1)CO)F

Canonical_SMILES OCc1ncccc1F

InChI 1/C6H6FNO/c7-5-2-1-3-8-6(5)4-9/h1-3,9H,4H2

InChI_3D 1S/C6H6FNO/c7-5-2-1-3-8-6(5)4-9/h1-3,9H,4H2

AuxInfo 1/0/N:1,2,3,6,4,5,9,7,8/rA:15nCCCCCCNOFHHHHHH/rB:d1;s1;s2;d4;s5;d3s5;s6;s4;s1;s2;s3;s6;s6;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.735,2.0001,0;0,2.0104,0;2.6025,2.4976,0;1.7328,-.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.604,2.9976,0;

Duplicates ChEBI194804

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194804.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194804.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194804.sdf

Formula	C₆H₆FNO
MW	127.12
InChIKey	FKTCIWBKNWUDAX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.36
logP	0.713
PSA	33.12
MR	30.3228
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.34532
PM7_Total_Energy_ev	-1764.43902
PM7_Electronic_Energy_ev	-7191.78156
PM7_Dipole_Debye	1.82265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.316
PM7_LUMO_Energy_ev	-0.685
PM7_COSMO_Area_square_ang	151.39
PM7_COSMO_Volue_cubic_ang	143.59
PM7_Electron_Affinity_ev	0.685
PM7_Ionization_Energy_ev	10.316
PM7_Energy_Gap_ev	9.631
PM7_Global_Hardness_ev	4.8155
PM7_Global_Softness_ev	0.20766275568476794
PM7_Chemical_Potential_ev	-5.5005
PM7_Electronigativity_ev	5.5005
PM7_Back_Donation_Energy_ev	-1.203875
PM7_Electrophilicity_ev	3.1414702782680926
OPENEYE_Name	(3-fluoro-2-pyridyl)methanol
SMILES	c1cc(c(nc1)CO)F
Canonical_SMILES	OCc1ncccc1F
InChI	1/C6H6FNO/c7-5-2-1-3-8-6(5)4-9/h1-3,9H,4H2
InChI_3D	1S/C6H6FNO/c7-5-2-1-3-8-6(5)4-9/h1-3,9H,4H2
AuxInfo	1/0/N:1,2,3,6,4,5,9,7,8/rA:15nCCCCCCNOFHHHHHH/rB:d1;s1;s2;d4;s5;d3s5;s6;s4;s1;s2;s3;s6;s6;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.735,2.0001,0;0,2.0104,0;2.6025,2.4976,0;1.7328,-.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.604,2.9976,0;
Duplicates	ChEBI194804
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194804.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194804.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194804.sdf