CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109767_p7 (10521)

Formula C₈H₁₂FN₂O

MW 171.2

InChIKey LQTCQIKBSKEFRT-LGUHQLQBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.79

logP 0.2299

PSA 49.76

MR 44.2661

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.81237

PM7_Total_Energy_ev -2270.2327

PM7_Electronic_Energy_ev -11388.26351

PM7_Dipole_Debye 21.05353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.532

PM7_LUMO_Energy_ev -4.368

PM7_COSMO_Area_square_ang 208.06

PM7_COSMO_Volue_cubic_ang 208.9

PM7_Electron_Affinity_ev 4.368

PM7_Ionization_Energy_ev 12.532

PM7_Energy_Gap_ev 8.164

PM7_Global_Hardness_ev 4.082

PM7_Global_Softness_ev 0.2449779519843214

PM7_Chemical_Potential_ev -8.45

PM7_Electronigativity_ev 8.45

PM7_Back_Donation_Energy_ev -1.0205

PM7_Electrophilicity_ev 8.746019108280255

OPENEYE_Name [(1~{R})-2-[(6-fluoro-3-pyridyl)oxy]-1-methyl-ethyl]ammonium

SMILES c1cc(ncc1OCC(C)[NH3+])F

Canonical_SMILES Fc1ccc(cn1)OC[C@H]([NH3+])C

InChI 1/C8H11FN2O/c1-6(10)5-12-7-2-3-8(9)11-4-7/h2-4,6H,5,10H2,1H3/p+1/fC8H12FN2O/h10H/q+1

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

AuxInfo 1/1/N:6,1,2,3,7,8,4,5,12,10,9,11/F:m/rA:24cCCCCCCCCNN+OFHHHHHHHHHHHH/rB:d1;;s1d3;s2;;;s6s7;s3d5;s8;s4s7;s5;s1;s2;s3;s6;s6;s6;s7;s7;s8;s10;s10;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;4.333,1.4925,0;2.5995,.495,0;3.4663,.9937,0;0,2.0104,0;3.965,.127,0;1.7328,-.0038,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.0837,1.9258,0;4.5824,1.0591,0;4.7664,1.7418,0;2.8489,.0616,0;2.3502,.9284,0;3.2169,1.4271,0;4.3984,.3764,0;3.5317,-.1224,0;4.2144,-.3064,0;

Duplicates CHEMBL109767_p7;CHEMBL113240_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109767_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109767_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109767_p7.sdf

Formula	C₈H₁₂FN₂O
MW	171.2
InChIKey	LQTCQIKBSKEFRT-LGUHQLQBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.79
logP	0.2299
PSA	49.76
MR	44.2661
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.81237
PM7_Total_Energy_ev	-2270.2327
PM7_Electronic_Energy_ev	-11388.26351
PM7_Dipole_Debye	21.05353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.532
PM7_LUMO_Energy_ev	-4.368
PM7_COSMO_Area_square_ang	208.06
PM7_COSMO_Volue_cubic_ang	208.9
PM7_Electron_Affinity_ev	4.368
PM7_Ionization_Energy_ev	12.532
PM7_Energy_Gap_ev	8.164
PM7_Global_Hardness_ev	4.082
PM7_Global_Softness_ev	0.2449779519843214
PM7_Chemical_Potential_ev	-8.45
PM7_Electronigativity_ev	8.45
PM7_Back_Donation_Energy_ev	-1.0205
PM7_Electrophilicity_ev	8.746019108280255
OPENEYE_Name	[(1~{R})-2-[(6-fluoro-3-pyridyl)oxy]-1-methyl-ethyl]ammonium
SMILES	c1cc(ncc1OCC(C)[NH3+])F
Canonical_SMILES	Fc1ccc(cn1)OC[C@H]([NH3+])C
InChI	1/C8H11FN2O/c1-6(10)5-12-7-2-3-8(9)11-4-7/h2-4,6H,5,10H2,1H3/p+1/fC8H12FN2O/h10H/q+1
InChI_3D	1S/C8H11FN2O/c1-6(10)5-12-7-2-3-8(9)11-4-7/h2-4,6H,5,10H2,1H3/p+1/t6-/m1/s1
AuxInfo	1/1/N:6,1,2,3,7,8,4,5,12,10,9,11/F:m/rA:24cCCCCCCCCNN+OFHHHHHHHHHHHH/rB:d1;;s1d3;s2;;;s6s7;s3d5;s8;s4s7;s5;s1;s2;s3;s6;s6;s6;s7;s7;s8;s10;s10;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;4.333,1.4925,0;2.5995,.495,0;3.4663,.9937,0;0,2.0104,0;3.965,.127,0;1.7328,-.0038,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.0837,1.9258,0;4.5824,1.0591,0;4.7664,1.7418,0;2.8489,.0616,0;2.3502,.9284,0;3.2169,1.4271,0;4.3984,.3764,0;3.5317,-.1224,0;4.2144,-.3064,0;
Duplicates	CHEMBL109767_p7;CHEMBL113240_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109767_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109767_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109767_p7.sdf