CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109767_p0 (10520)

Formula C₈H₁₁FN₂O

MW 170.19

InChIKey LQTCQIKBSKEFRT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.79

logP 1.647

PSA 48.14

MR 43.0084

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.33083

PM7_Total_Energy_ev -2263.7237

PM7_Electronic_Energy_ev -11138.99675

PM7_Dipole_Debye 5.06219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.63

PM7_LUMO_Energy_ev -0.693

PM7_COSMO_Area_square_ang 205.55

PM7_COSMO_Volue_cubic_ang 205.77

PM7_Electron_Affinity_ev 0.693

PM7_Ionization_Energy_ev 9.63

PM7_Energy_Gap_ev 8.937

PM7_Global_Hardness_ev 4.4685

PM7_Global_Softness_ev 0.22378874342620567

PM7_Chemical_Potential_ev -5.1615

PM7_Electronigativity_ev 5.1615

PM7_Back_Donation_Energy_ev -1.117125

PM7_Electrophilicity_ev 2.9809871601208457

OPENEYE_Name (2~{R})-1-[(6-fluoro-3-pyridyl)oxy]propan-2-amine

SMILES c1cc(ncc1OCC(C)N)F

Canonical_SMILES C[C@H](COc1ccc(nc1)F)N

InChI 1/C8H11FN2O/c1-6(10)5-12-7-2-3-8(9)11-4-7/h2-4,6H,5,10H2,1H3

InChI_3D 1S/C8H11FN2O/c1-6(10)5-12-7-2-3-8(9)11-4-7/h2-4,6H,5,10H2,1H3/t6-/m1/s1

AuxInfo 1/0/N:6,1,2,3,7,8,4,5,12,10,9,11/rA:23cCCCCCCCCNNOFHHHHHHHHHHH/rB:d1;;s1d3;s2;;;s6s7;s3d5;s8;s4s7;s5;s1;s2;s3;s6;s6;s6;s7;s7;s8;s10;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7284,-3.0038,0;1.7313,-1.0038,0;1.7299,-2.0038,0;0,2.0104,0;.7299,-2.0023,0;1.7328,-.0038,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.2284,-3.003,0;2.2284,-3.0045,0;1.7277,-3.5038,0;1.2313,-1.003,0;2.2313,-1.0045,0;2.2299,-2.0045,0;.4793,-2.435,0;.4805,-1.5689,0;

Duplicates CHEMBL109767_p0;CHEMBL113240_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109767_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109767_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109767_p0.sdf

Formula	C₈H₁₁FN₂O
MW	170.19
InChIKey	LQTCQIKBSKEFRT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.79
logP	1.647
PSA	48.14
MR	43.0084
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.33083
PM7_Total_Energy_ev	-2263.7237
PM7_Electronic_Energy_ev	-11138.99675
PM7_Dipole_Debye	5.06219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.63
PM7_LUMO_Energy_ev	-0.693
PM7_COSMO_Area_square_ang	205.55
PM7_COSMO_Volue_cubic_ang	205.77
PM7_Electron_Affinity_ev	0.693
PM7_Ionization_Energy_ev	9.63
PM7_Energy_Gap_ev	8.937
PM7_Global_Hardness_ev	4.4685
PM7_Global_Softness_ev	0.22378874342620567
PM7_Chemical_Potential_ev	-5.1615
PM7_Electronigativity_ev	5.1615
PM7_Back_Donation_Energy_ev	-1.117125
PM7_Electrophilicity_ev	2.9809871601208457
OPENEYE_Name	(2~{R})-1-[(6-fluoro-3-pyridyl)oxy]propan-2-amine
SMILES	c1cc(ncc1OCC(C)N)F
Canonical_SMILES	C[C@H](COc1ccc(nc1)F)N
InChI	1/C8H11FN2O/c1-6(10)5-12-7-2-3-8(9)11-4-7/h2-4,6H,5,10H2,1H3
InChI_3D	1S/C8H11FN2O/c1-6(10)5-12-7-2-3-8(9)11-4-7/h2-4,6H,5,10H2,1H3/t6-/m1/s1
AuxInfo	1/0/N:6,1,2,3,7,8,4,5,12,10,9,11/rA:23cCCCCCCCCNNOFHHHHHHHHHHH/rB:d1;;s1d3;s2;;;s6s7;s3d5;s8;s4s7;s5;s1;s2;s3;s6;s6;s6;s7;s7;s8;s10;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7284,-3.0038,0;1.7313,-1.0038,0;1.7299,-2.0038,0;0,2.0104,0;.7299,-2.0023,0;1.7328,-.0038,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.2284,-3.003,0;2.2284,-3.0045,0;1.7277,-3.5038,0;1.2313,-1.003,0;2.2313,-1.0045,0;2.2299,-2.0045,0;.4793,-2.435,0;.4805,-1.5689,0;
Duplicates	CHEMBL109767_p0;CHEMBL113240_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109767_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109767_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109767_p0.sdf