CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194590 (107762)

Formula C₅H₅FN₂

MW 112.11

InChIKey YJTXQLYMECWULH-IAUQMDSZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP 1.3841

PSA 38.91

MR 28.5994

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.52615

PM7_Total_Energy_ev -1519.32193

PM7_Electronic_Energy_ev -5792.9214

PM7_Dipole_Debye 2.75651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.226

PM7_LUMO_Energy_ev -0.521

PM7_COSMO_Area_square_ang 137.11

PM7_COSMO_Volue_cubic_ang 126.09

PM7_Electron_Affinity_ev 0.521

PM7_Ionization_Energy_ev 9.226

PM7_Energy_Gap_ev 8.705

PM7_Global_Hardness_ev 4.3525

PM7_Global_Softness_ev 0.22975301550832855

PM7_Chemical_Potential_ev -4.8735

PM7_Electronigativity_ev 4.8735

PM7_Back_Donation_Energy_ev -1.088125

PM7_Electrophilicity_ev 2.728432194141298

OPENEYE_Name 5-fluoropyridin-2-amine

SMILES c1cc(ncc1F)N

Canonical_SMILES Nc1ccc(cn1)F

InChI 1/C5H5FN2/c6-4-1-2-5(7)8-3-4/h1-3H,(H2,7,8)/f/h7H2

InChI_3D 1S/C5H5FN2/c6-4-1-2-5(7)8-3-4/h1-3H,(H2,7,8)

AuxInfo 1/1/N:1,2,3,4,5,8,7,6/F:m/rA:13nCCCCCNNFHHHHH/rB:d1;;s1d3;s2;s3d5;s5;s4;s1;s2;s3;s7;s7;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;1.7328,-.0038,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.1673,1.7489,0;-1.7365,2.5001,0;

Duplicates ChEBI194590

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194590.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194590.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194590.sdf

Formula	C₅H₅FN₂
MW	112.11
InChIKey	YJTXQLYMECWULH-IAUQMDSZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	1.3841
PSA	38.91
MR	28.5994
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.52615
PM7_Total_Energy_ev	-1519.32193
PM7_Electronic_Energy_ev	-5792.9214
PM7_Dipole_Debye	2.75651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.226
PM7_LUMO_Energy_ev	-0.521
PM7_COSMO_Area_square_ang	137.11
PM7_COSMO_Volue_cubic_ang	126.09
PM7_Electron_Affinity_ev	0.521
PM7_Ionization_Energy_ev	9.226
PM7_Energy_Gap_ev	8.705
PM7_Global_Hardness_ev	4.3525
PM7_Global_Softness_ev	0.22975301550832855
PM7_Chemical_Potential_ev	-4.8735
PM7_Electronigativity_ev	4.8735
PM7_Back_Donation_Energy_ev	-1.088125
PM7_Electrophilicity_ev	2.728432194141298
OPENEYE_Name	5-fluoropyridin-2-amine
SMILES	c1cc(ncc1F)N
Canonical_SMILES	Nc1ccc(cn1)F
InChI	1/C5H5FN2/c6-4-1-2-5(7)8-3-4/h1-3H,(H2,7,8)/f/h7H2
InChI_3D	1S/C5H5FN2/c6-4-1-2-5(7)8-3-4/h1-3H,(H2,7,8)
AuxInfo	1/1/N:1,2,3,4,5,8,7,6/F:m/rA:13nCCCCCNNFHHHHH/rB:d1;;s1d3;s2;s3d5;s5;s4;s1;s2;s3;s7;s7;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;1.7328,-.0038,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.1673,1.7489,0;-1.7365,2.5001,0;
Duplicates	ChEBI194590
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194590.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194590.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194590.sdf