CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194601 (107774)

Formula C₅H₅ClN₂

MW 128.56

InChIKey QAJYCQZQLVENRZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 8

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 0.99

logP 1.8984

PSA 38.91

MR 33.6514

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.96877

PM7_Total_Energy_ev -1320.62243

PM7_Electronic_Energy_ev -5462.71785

PM7_Dipole_Debye 5.64997

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.902

PM7_LUMO_Energy_ev -0.532

PM7_COSMO_Area_square_ang 149.09

PM7_COSMO_Volue_cubic_ang 141.44

PM7_Electron_Affinity_ev 0.532

PM7_Ionization_Energy_ev 8.902

PM7_Energy_Gap_ev 8.37

PM7_Global_Hardness_ev 4.185

PM7_Global_Softness_ev 0.23894862604540024

PM7_Chemical_Potential_ev -4.717

PM7_Electronigativity_ev 4.717

PM7_Back_Donation_Energy_ev -1.04625

PM7_Electrophilicity_ev 2.658314097968937

OPENEYE_Name 6-chloropyridin-3-amine

SMILES c1cc(ncc1N)Cl

Canonical_SMILES Clc1ccc(cn1)N

InChI 1/C5H5ClN2/c6-5-2-1-4(7)3-8-5/h1-3H,7H2

InChI_3D 1S/C5H5ClN2/c6-5-2-1-4(7)3-8-5/h1-3H,7H2

AuxInfo 1/0/N:1,2,3,4,5,8,7,6/rA:13nCCCCCNNClHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s5;s1;s2;s3;s7;s7;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1662,.2456,0;1.7321,-.5038,0;

Duplicates ChEBI194601

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194601.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194601.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194601.sdf

Formula	C₅H₅ClN₂
MW	128.56
InChIKey	QAJYCQZQLVENRZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	8
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	0.99
logP	1.8984
PSA	38.91
MR	33.6514
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.96877
PM7_Total_Energy_ev	-1320.62243
PM7_Electronic_Energy_ev	-5462.71785
PM7_Dipole_Debye	5.64997
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.902
PM7_LUMO_Energy_ev	-0.532
PM7_COSMO_Area_square_ang	149.09
PM7_COSMO_Volue_cubic_ang	141.44
PM7_Electron_Affinity_ev	0.532
PM7_Ionization_Energy_ev	8.902
PM7_Energy_Gap_ev	8.37
PM7_Global_Hardness_ev	4.185
PM7_Global_Softness_ev	0.23894862604540024
PM7_Chemical_Potential_ev	-4.717
PM7_Electronigativity_ev	4.717
PM7_Back_Donation_Energy_ev	-1.04625
PM7_Electrophilicity_ev	2.658314097968937
OPENEYE_Name	6-chloropyridin-3-amine
SMILES	c1cc(ncc1N)Cl
Canonical_SMILES	Clc1ccc(cn1)N
InChI	1/C5H5ClN2/c6-5-2-1-4(7)3-8-5/h1-3H,7H2
InChI_3D	1S/C5H5ClN2/c6-5-2-1-4(7)3-8-5/h1-3H,7H2
AuxInfo	1/0/N:1,2,3,4,5,8,7,6/rA:13nCCCCCNNClHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s5;s1;s2;s3;s7;s7;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1662,.2456,0;1.7321,-.5038,0;
Duplicates	ChEBI194601
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194601.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194601.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194601.sdf