CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192798 (2535233)

Formula C₆H₅F₂N

MW 129.11

InChIKey XPNKTOPRNGWNCL-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 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 2.0192

PSA 12.89

MR 29.305

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.92131

PM7_Total_Energy_ev -1921.5806

PM7_Electronic_Energy_ev -7292.77679

PM7_Dipole_Debye 1.68228

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.698

PM7_LUMO_Energy_ev -0.804

PM7_COSMO_Area_square_ang 147.47

PM7_COSMO_Volue_cubic_ang 140.54

PM7_Electron_Affinity_ev 0.804

PM7_Ionization_Energy_ev 10.698

PM7_Energy_Gap_ev 9.894

PM7_Global_Hardness_ev 4.947

PM7_Global_Softness_ev 0.20214271275520518

PM7_Chemical_Potential_ev -5.751

PM7_Electronigativity_ev 5.751

PM7_Back_Donation_Energy_ev -1.23675

PM7_Electrophilicity_ev 3.3428341419041843

OPENEYE_Name 4-(difluoromethyl)pyridine

SMILES c1cnccc1C(F)F

Canonical_SMILES FC(c1ccncc1)F

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,8,9,7/E:(1,2)(3,4)(7,8)/rA:14nCCCCCCNFFHHHHH/rB:;d1;s2;s1d2;s5;s3d4;s6;s6;s1;s2;s3;s4;s6;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-1,0;0,2.0104,0;1,-1,0;-1,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;0,-1.5,0;

Duplicates CHEMBL5192798

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192798.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192798.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192798.sdf

Formula	C₆H₅F₂N
MW	129.11
InChIKey	XPNKTOPRNGWNCL-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	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	2.0192
PSA	12.89
MR	29.305
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.92131
PM7_Total_Energy_ev	-1921.5806
PM7_Electronic_Energy_ev	-7292.77679
PM7_Dipole_Debye	1.68228
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.698
PM7_LUMO_Energy_ev	-0.804
PM7_COSMO_Area_square_ang	147.47
PM7_COSMO_Volue_cubic_ang	140.54
PM7_Electron_Affinity_ev	0.804
PM7_Ionization_Energy_ev	10.698
PM7_Energy_Gap_ev	9.894
PM7_Global_Hardness_ev	4.947
PM7_Global_Softness_ev	0.20214271275520518
PM7_Chemical_Potential_ev	-5.751
PM7_Electronigativity_ev	5.751
PM7_Back_Donation_Energy_ev	-1.23675
PM7_Electrophilicity_ev	3.3428341419041843
OPENEYE_Name	4-(difluoromethyl)pyridine
SMILES	c1cnccc1C(F)F
Canonical_SMILES	FC(c1ccncc1)F
InChI	1/C6H5F2N/c7-6(8)5-1-3-9-4-2-5/h1-4,6H
InChI_3D	1S/C6H5F2N/c7-6(8)5-1-3-9-4-2-5/h1-4,6H
AuxInfo	1/0/N:1,2,3,4,5,6,8,9,7/E:(1,2)(3,4)(7,8)/rA:14nCCCCCCNFFHHHHH/rB:;d1;s2;s1d2;s5;s3d4;s6;s6;s1;s2;s3;s4;s6;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-1,0;0,2.0104,0;1,-1,0;-1,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;0,-1.5,0;
Duplicates	CHEMBL5192798
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192798.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192798.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192798.sdf