CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03243 (3521)

Formula C₇H₉FN

MW 126.15

InChIKey IIFVWLUQBAIPMJ-YOMAMJTINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.38

logP 0.5676

PSA 27.64

MR 35.3311

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.06927

PM7_Total_Energy_ev -1626.0863

PM7_Electronic_Energy_ev -7109.80146

PM7_Dipole_Debye 13.79802

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.758

PM7_LUMO_Energy_ev -4.508

PM7_COSMO_Area_square_ang 162.13

PM7_COSMO_Volue_cubic_ang 156.59

PM7_Electron_Affinity_ev 4.508

PM7_Ionization_Energy_ev 13.758

PM7_Energy_Gap_ev 9.25

PM7_Global_Hardness_ev 4.625

PM7_Global_Softness_ev 0.21621621621621623

PM7_Chemical_Potential_ev -9.133

PM7_Electronigativity_ev 9.133

PM7_Back_Donation_Energy_ev -1.15625

PM7_Electrophilicity_ev 9.017479891891892

OPENEYE_Name (4-fluorophenyl)methylammonium

SMILES c1cc(ccc1C[NH3+])F

Canonical_SMILES [NH3+]Cc1ccc(cc1)F

InChI 1/C7H8FN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2/p+1/fC7H9FN/h9H/q+1

InChI_3D 1S/C7H8FN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2/p+1

AuxInfo 1/1/N:1,2,3,4,7,5,6,9,8/E:(1,2)(3,4)/F:m/E:m/rA:18nCCCCCCCN+FHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s6;s1;s2;s3;s4;s7;s7;s8;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-1,0;.5,-1,0;.5,-2,0;-.5,-2,0;0,-2.5,0;

Duplicates DB03243

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03243.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03243.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03243.sdf

Formula	C₇H₉FN
MW	126.15
InChIKey	IIFVWLUQBAIPMJ-YOMAMJTINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.38
logP	0.5676
PSA	27.64
MR	35.3311
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.06927
PM7_Total_Energy_ev	-1626.0863
PM7_Electronic_Energy_ev	-7109.80146
PM7_Dipole_Debye	13.79802
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.758
PM7_LUMO_Energy_ev	-4.508
PM7_COSMO_Area_square_ang	162.13
PM7_COSMO_Volue_cubic_ang	156.59
PM7_Electron_Affinity_ev	4.508
PM7_Ionization_Energy_ev	13.758
PM7_Energy_Gap_ev	9.25
PM7_Global_Hardness_ev	4.625
PM7_Global_Softness_ev	0.21621621621621623
PM7_Chemical_Potential_ev	-9.133
PM7_Electronigativity_ev	9.133
PM7_Back_Donation_Energy_ev	-1.15625
PM7_Electrophilicity_ev	9.017479891891892
OPENEYE_Name	(4-fluorophenyl)methylammonium
SMILES	c1cc(ccc1C[NH3+])F
Canonical_SMILES	[NH3+]Cc1ccc(cc1)F
InChI	1/C7H8FN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2/p+1/fC7H9FN/h9H/q+1
InChI_3D	1S/C7H8FN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2/p+1
AuxInfo	1/1/N:1,2,3,4,7,5,6,9,8/E:(1,2)(3,4)/F:m/E:m/rA:18nCCCCCCCN+FHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s6;s1;s2;s3;s4;s7;s7;s8;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-1,0;.5,-1,0;.5,-2,0;-.5,-2,0;0,-2.5,0;
Duplicates	DB03243
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03243.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03243.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03243.sdf