CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186479 (2528330)

Formula C₉H₉N₃

MW 159.19

InChIKey QRLYUZQZBLJANT-GIMVELNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 22

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 1.2

logP 2.1016

PSA 51.8

MR 48.9084

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.37036

PM7_Total_Energy_ev -1784.98338

PM7_Electronic_Energy_ev -9764.01667

PM7_Dipole_Debye 2.43392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.926

PM7_LUMO_Energy_ev -1.145

PM7_COSMO_Area_square_ang 188.73

PM7_COSMO_Volue_cubic_ang 190.51

PM7_Electron_Affinity_ev 1.145

PM7_Ionization_Energy_ev 8.926

PM7_Energy_Gap_ev 7.781

PM7_Global_Hardness_ev 3.8905

PM7_Global_Softness_ev 0.25703637064644647

PM7_Chemical_Potential_ev -5.0355

PM7_Electronigativity_ev 5.0355

PM7_Back_Donation_Energy_ev -0.972625

PM7_Electrophilicity_ev 3.2587405539133787

OPENEYE_Name 3-methyl-1,5-naphthyridin-2-amine

SMILES c1cc2c(cc(c(n2)N)C)nc1

Canonical_SMILES Cc1cc2ncccc2nc1N

InChI 1/C9H9N3/c1-6-5-8-7(12-9(6)10)3-2-4-11-8/h2-5H,1H3,(H2,10,12)/f/h10H2

InChI_3D 1S/C9H9N3/c1-6-5-8-7(12-9(6)10)3-2-4-11-8/h2-5H,1H3,(H2,10,12)

AuxInfo 1/1/N:9,1,2,4,3,5,6,7,8,12,10,11/F:m/rA:21nCCCCCCCCCNNNHHHHHHHHH/rB:d1;;s1;d3;s2;s3d6;s5;s5;d4s7;s6d8;s8;s1;s2;s3;s4;s9;s9;s9;s12;s12;/rC:;.8707,.5096,0;2.6039,-1.5142,0;0,-1.0089,0;3.4805,-1.0162,0;1.7414,0,0;1.7371,-1.0089,0;3.4848,-.0075,0;4.3437,-1.5211,0;.8707,-1.5082,0;2.6125,.5036,0;4.3535,.4879,0;-.4338,.2487,0;.8707,1.0096,0;2.6011,-2.0142,0;-.4326,-1.2595,0;4.5961,-1.0894,0;4.0913,-1.9527,0;4.7753,-1.7735,0;4.3561,.9879,0;4.7852,.2356,0;

Duplicates CHEMBL5186479

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186479.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186479.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186479.sdf

Formula	C₉H₉N₃
MW	159.19
InChIKey	QRLYUZQZBLJANT-GIMVELNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	22
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	1.2
logP	2.1016
PSA	51.8
MR	48.9084
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.37036
PM7_Total_Energy_ev	-1784.98338
PM7_Electronic_Energy_ev	-9764.01667
PM7_Dipole_Debye	2.43392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.926
PM7_LUMO_Energy_ev	-1.145
PM7_COSMO_Area_square_ang	188.73
PM7_COSMO_Volue_cubic_ang	190.51
PM7_Electron_Affinity_ev	1.145
PM7_Ionization_Energy_ev	8.926
PM7_Energy_Gap_ev	7.781
PM7_Global_Hardness_ev	3.8905
PM7_Global_Softness_ev	0.25703637064644647
PM7_Chemical_Potential_ev	-5.0355
PM7_Electronigativity_ev	5.0355
PM7_Back_Donation_Energy_ev	-0.972625
PM7_Electrophilicity_ev	3.2587405539133787
OPENEYE_Name	3-methyl-1,5-naphthyridin-2-amine
SMILES	c1cc2c(cc(c(n2)N)C)nc1
Canonical_SMILES	Cc1cc2ncccc2nc1N
InChI	1/C9H9N3/c1-6-5-8-7(12-9(6)10)3-2-4-11-8/h2-5H,1H3,(H2,10,12)/f/h10H2
InChI_3D	1S/C9H9N3/c1-6-5-8-7(12-9(6)10)3-2-4-11-8/h2-5H,1H3,(H2,10,12)
AuxInfo	1/1/N:9,1,2,4,3,5,6,7,8,12,10,11/F:m/rA:21nCCCCCCCCCNNNHHHHHHHHH/rB:d1;;s1;d3;s2;s3d6;s5;s5;d4s7;s6d8;s8;s1;s2;s3;s4;s9;s9;s9;s12;s12;/rC:;.8707,.5096,0;2.6039,-1.5142,0;0,-1.0089,0;3.4805,-1.0162,0;1.7414,0,0;1.7371,-1.0089,0;3.4848,-.0075,0;4.3437,-1.5211,0;.8707,-1.5082,0;2.6125,.5036,0;4.3535,.4879,0;-.4338,.2487,0;.8707,1.0096,0;2.6011,-2.0142,0;-.4326,-1.2595,0;4.5961,-1.0894,0;4.0913,-1.9527,0;4.7753,-1.7735,0;4.3561,.9879,0;4.7852,.2356,0;
Duplicates	CHEMBL5186479
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186479.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186479.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186479.sdf