CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194723 (107900)

Formula C₅H₄Cl₂N₂

MW 163.01

InChIKey MJVZSRZTBDMYLX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 2.5518

PSA 38.91

MR 38.6614

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.9197

PM7_Total_Energy_ev -1574.07132

PM7_Electronic_Energy_ev -6686.81284

PM7_Dipole_Debye 5.81362

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.056

PM7_LUMO_Energy_ev -0.897

PM7_COSMO_Area_square_ang 166.07

PM7_COSMO_Volue_cubic_ang 161.2

PM7_Electron_Affinity_ev 0.897

PM7_Ionization_Energy_ev 9.056

PM7_Energy_Gap_ev 8.159

PM7_Global_Hardness_ev 4.0795

PM7_Global_Softness_ev 0.24512807942149772

PM7_Chemical_Potential_ev -4.9765

PM7_Electronigativity_ev 4.9765

PM7_Back_Donation_Energy_ev -1.019875

PM7_Electrophilicity_ev 3.0353661294276257

OPENEYE_Name 2,6-dichloropyridin-3-amine

SMILES c1cc(nc(c1N)Cl)Cl

Canonical_SMILES Clc1ccc(c(n1)Cl)N

InChI 1/C5H4Cl2N2/c6-4-2-1-3(8)5(7)9-4/h1-2H,8H2

InChI_3D 1S/C5H4Cl2N2/c6-4-2-1-3(8)5(7)9-4/h1-2H,8H2

AuxInfo 1/0/N:1,2,3,4,5,8,9,7,6/rA:13nCCCCCNNClClHHHH/rB:d1;s1;s2;d3;d4s5;s3;s4;s5;s1;s2;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;2.1662,.2456,0;1.7321,-.5038,0;

Duplicates ChEBI194723

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194723.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194723.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194723.sdf

Formula	C₅H₄Cl₂N₂
MW	163.01
InChIKey	MJVZSRZTBDMYLX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	2.5518
PSA	38.91
MR	38.6614
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.9197
PM7_Total_Energy_ev	-1574.07132
PM7_Electronic_Energy_ev	-6686.81284
PM7_Dipole_Debye	5.81362
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.056
PM7_LUMO_Energy_ev	-0.897
PM7_COSMO_Area_square_ang	166.07
PM7_COSMO_Volue_cubic_ang	161.2
PM7_Electron_Affinity_ev	0.897
PM7_Ionization_Energy_ev	9.056
PM7_Energy_Gap_ev	8.159
PM7_Global_Hardness_ev	4.0795
PM7_Global_Softness_ev	0.24512807942149772
PM7_Chemical_Potential_ev	-4.9765
PM7_Electronigativity_ev	4.9765
PM7_Back_Donation_Energy_ev	-1.019875
PM7_Electrophilicity_ev	3.0353661294276257
OPENEYE_Name	2,6-dichloropyridin-3-amine
SMILES	c1cc(nc(c1N)Cl)Cl
Canonical_SMILES	Clc1ccc(c(n1)Cl)N
InChI	1/C5H4Cl2N2/c6-4-2-1-3(8)5(7)9-4/h1-2H,8H2
InChI_3D	1S/C5H4Cl2N2/c6-4-2-1-3(8)5(7)9-4/h1-2H,8H2
AuxInfo	1/0/N:1,2,3,4,5,8,9,7,6/rA:13nCCCCCNNClClHHHH/rB:d1;s1;s2;d3;d4s5;s3;s4;s5;s1;s2;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;2.1662,.2456,0;1.7321,-.5038,0;
Duplicates	ChEBI194723
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194723.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194723.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194723.sdf