CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03238 (3513)

Formula C₆H₅F₂N

MW 129.11

InChIKey KQOIBXZRCYFZSO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 2.1282

PSA 26.02

MR 30.7624

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.38213

PM7_Total_Energy_ev -1921.98639

PM7_Electronic_Energy_ev -7222.80939

PM7_Dipole_Debye 3.75207

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.083

PM7_LUMO_Energy_ev -0.22

PM7_COSMO_Area_square_ang 148.56

PM7_COSMO_Volue_cubic_ang 141.4

PM7_Electron_Affinity_ev 0.22

PM7_Ionization_Energy_ev 9.083

PM7_Energy_Gap_ev 8.863

PM7_Global_Hardness_ev 4.4315

PM7_Global_Softness_ev 0.2256572266726842

PM7_Chemical_Potential_ev -4.6515

PM7_Electronigativity_ev 4.6515

PM7_Back_Donation_Energy_ev -1.107875

PM7_Electrophilicity_ev 2.441210904885479

OPENEYE_Name 3,5-difluoroaniline

SMILES c1c(cc(cc1F)F)N

Canonical_SMILES Nc1cc(F)cc(c1)F

InChI 1/C6H5F2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2

InChI_3D 1S/C6H5F2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2

AuxInfo 1/0/N:3,1,2,5,6,4,8,9,7/E:(2,3)(4,5)(7,8)/rA:14nCCCCCCNFFHHHHH/rB:;;d1s2;s1d3;d2s3;s4;s5;s6;s1;s2;s3;s7;s7;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.3818,-.3797,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.381,-.8797,0;-2.8151,-.1303,0;

Duplicates DB03238

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03238.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03238.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03238.sdf

Formula	C₆H₅F₂N
MW	129.11
InChIKey	KQOIBXZRCYFZSO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	2.1282
PSA	26.02
MR	30.7624
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.38213
PM7_Total_Energy_ev	-1921.98639
PM7_Electronic_Energy_ev	-7222.80939
PM7_Dipole_Debye	3.75207
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.083
PM7_LUMO_Energy_ev	-0.22
PM7_COSMO_Area_square_ang	148.56
PM7_COSMO_Volue_cubic_ang	141.4
PM7_Electron_Affinity_ev	0.22
PM7_Ionization_Energy_ev	9.083
PM7_Energy_Gap_ev	8.863
PM7_Global_Hardness_ev	4.4315
PM7_Global_Softness_ev	0.2256572266726842
PM7_Chemical_Potential_ev	-4.6515
PM7_Electronigativity_ev	4.6515
PM7_Back_Donation_Energy_ev	-1.107875
PM7_Electrophilicity_ev	2.441210904885479
OPENEYE_Name	3,5-difluoroaniline
SMILES	c1c(cc(cc1F)F)N
Canonical_SMILES	Nc1cc(F)cc(c1)F
InChI	1/C6H5F2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2
InChI_3D	1S/C6H5F2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2
AuxInfo	1/0/N:3,1,2,5,6,4,8,9,7/E:(2,3)(4,5)(7,8)/rA:14nCCCCCCNFFHHHHH/rB:;;d1s2;s1d3;d2s3;s4;s5;s6;s1;s2;s3;s7;s7;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.3818,-.3797,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.381,-.8797,0;-2.8151,-.1303,0;
Duplicates	DB03238
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03238.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03238.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03238.sdf