CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02297 (2562)

Formula C₄H₄ClN₃

MW 129.55

InChIKey JTPXVCKCLBROOJ-MDVJYLRGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.59

logP 1.2934

PSA 51.8

MR 31.4464

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.51362

PM7_Total_Energy_ev -1370.23056

PM7_Electronic_Energy_ev -5551.09353

PM7_Dipole_Debye 2.92155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.638

PM7_LUMO_Energy_ev -0.995

PM7_COSMO_Area_square_ang 145.29

PM7_COSMO_Volue_cubic_ang 136.62

PM7_Electron_Affinity_ev 0.995

PM7_Ionization_Energy_ev 9.638

PM7_Energy_Gap_ev 8.643

PM7_Global_Hardness_ev 4.3215

PM7_Global_Softness_ev 0.23140113386555594

PM7_Chemical_Potential_ev -5.3165

PM7_Electronigativity_ev 5.3165

PM7_Back_Donation_Energy_ev -1.080375

PM7_Electrophilicity_ev 3.2702964537776236

OPENEYE_Name 6-chloropyrazin-2-amine

SMILES c1c(nc(cn1)Cl)N

Canonical_SMILES Nc1cncc(n1)Cl

InChI 1/C4H4ClN3/c5-3-1-7-2-4(6)8-3/h1-2H,(H2,6,8)/f/h6H2

InChI_3D 1S/C4H4ClN3/c5-3-1-7-2-4(6)8-3/h1-2H,(H2,6,8)

AuxInfo 1/1/N:2,1,4,3,8,7,5,6/F:m/rA:12nCCCCNNNClHHHH/rB:;d1;s2;s1d2;s3d4;s3;s4;s1;s2;s7;s7;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;2.6023,1.5026,0;-.4327,-.2506,0;2.1675,-.2506,0;-.8689,2.0026,0;-1.2998,1.2513,0;

Duplicates DB02297

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02297.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02297.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02297.sdf

Formula	C₄H₄ClN₃
MW	129.55
InChIKey	JTPXVCKCLBROOJ-MDVJYLRGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.59
logP	1.2934
PSA	51.8
MR	31.4464
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.51362
PM7_Total_Energy_ev	-1370.23056
PM7_Electronic_Energy_ev	-5551.09353
PM7_Dipole_Debye	2.92155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.638
PM7_LUMO_Energy_ev	-0.995
PM7_COSMO_Area_square_ang	145.29
PM7_COSMO_Volue_cubic_ang	136.62
PM7_Electron_Affinity_ev	0.995
PM7_Ionization_Energy_ev	9.638
PM7_Energy_Gap_ev	8.643
PM7_Global_Hardness_ev	4.3215
PM7_Global_Softness_ev	0.23140113386555594
PM7_Chemical_Potential_ev	-5.3165
PM7_Electronigativity_ev	5.3165
PM7_Back_Donation_Energy_ev	-1.080375
PM7_Electrophilicity_ev	3.2702964537776236
OPENEYE_Name	6-chloropyrazin-2-amine
SMILES	c1c(nc(cn1)Cl)N
Canonical_SMILES	Nc1cncc(n1)Cl
InChI	1/C4H4ClN3/c5-3-1-7-2-4(6)8-3/h1-2H,(H2,6,8)/f/h6H2
InChI_3D	1S/C4H4ClN3/c5-3-1-7-2-4(6)8-3/h1-2H,(H2,6,8)
AuxInfo	1/1/N:2,1,4,3,8,7,5,6/F:m/rA:12nCCCCNNNClHHHH/rB:;d1;s2;s1d2;s3d4;s3;s4;s1;s2;s7;s7;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;2.6023,1.5026,0;-.4327,-.2506,0;2.1675,-.2506,0;-.8689,2.0026,0;-1.2998,1.2513,0;
Duplicates	DB02297
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02297.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02297.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02297.sdf