CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102126_p0 (2290)

Formula C₉H₉N₃

MW 159.19

InChIKey BURICQOPQKPYBQ-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 0.57

logP 2.1016

PSA 51.8

MR 48.9084

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.35945

PM7_Total_Energy_ev -1784.98344

PM7_Electronic_Energy_ev -9755.5034

PM7_Dipole_Debye 6.66825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.909

PM7_LUMO_Energy_ev -0.914

PM7_COSMO_Area_square_ang 188.6

PM7_COSMO_Volue_cubic_ang 189.74

PM7_Electron_Affinity_ev 0.914

PM7_Ionization_Energy_ev 8.909

PM7_Energy_Gap_ev 7.995

PM7_Global_Hardness_ev 3.9975

PM7_Global_Softness_ev 0.2501563477173233

PM7_Chemical_Potential_ev -4.9115

PM7_Electronigativity_ev 4.9115

PM7_Back_Donation_Energy_ev -0.999375

PM7_Electrophilicity_ev 3.0172398061288304

OPENEYE_Name 7-methyl-1,8-naphthyridin-4-amine

SMILES c1cc(nc2c1c(ccn2)N)C

Canonical_SMILES Cc1ccc2c(n1)nccc2N

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

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

AuxInfo 1/1/N:9,2,1,3,4,7,5,6,8,12,10,11/F:m/rA:21nCCCCCCCCCNNNHHHHHHHHH/rB:d1;;d3;s1;s3d5;s2;s5;s7;s4d8;d7s8;s6;s1;s2;s3;s4;s9;s9;s9;s12;s12;/rC:.8707,-.4993,0;;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;2.6039,-.5053,0;0,1.0089,0;1.7414,1.0089,0;-.8675,1.5063,0;2.6125,1.5125,0;.8707,1.5185,0;2.5983,-1.5053,0;.8712,-.9993,0;-.4326,-.2506,0;3.9121,-.2597,0;3.9191,1.2491,0;-1.1162,1.0726,0;-.6188,1.9401,0;-1.3013,1.755,0;3.0299,-1.7577,0;2.1639,-1.7529,0;

Duplicates CHEMBL102126_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102126_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102126_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102126_p0.sdf

Formula	C₉H₉N₃
MW	159.19
InChIKey	BURICQOPQKPYBQ-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	0.57
logP	2.1016
PSA	51.8
MR	48.9084
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.35945
PM7_Total_Energy_ev	-1784.98344
PM7_Electronic_Energy_ev	-9755.5034
PM7_Dipole_Debye	6.66825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.909
PM7_LUMO_Energy_ev	-0.914
PM7_COSMO_Area_square_ang	188.6
PM7_COSMO_Volue_cubic_ang	189.74
PM7_Electron_Affinity_ev	0.914
PM7_Ionization_Energy_ev	8.909
PM7_Energy_Gap_ev	7.995
PM7_Global_Hardness_ev	3.9975
PM7_Global_Softness_ev	0.2501563477173233
PM7_Chemical_Potential_ev	-4.9115
PM7_Electronigativity_ev	4.9115
PM7_Back_Donation_Energy_ev	-0.999375
PM7_Electrophilicity_ev	3.0172398061288304
OPENEYE_Name	7-methyl-1,8-naphthyridin-4-amine
SMILES	c1cc(nc2c1c(ccn2)N)C
Canonical_SMILES	Cc1ccc2c(n1)nccc2N
InChI	1/C9H9N3/c1-6-2-3-7-8(10)4-5-11-9(7)12-6/h2-5H,1H3,(H2,10,11,12)/f/h10H2
InChI_3D	1S/C9H9N3/c1-6-2-3-7-8(10)4-5-11-9(7)12-6/h2-5H,1H3,(H2,10,11,12)
AuxInfo	1/1/N:9,2,1,3,4,7,5,6,8,12,10,11/F:m/rA:21nCCCCCCCCCNNNHHHHHHHHH/rB:d1;;d3;s1;s3d5;s2;s5;s7;s4d8;d7s8;s6;s1;s2;s3;s4;s9;s9;s9;s12;s12;/rC:.8707,-.4993,0;;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;2.6039,-.5053,0;0,1.0089,0;1.7414,1.0089,0;-.8675,1.5063,0;2.6125,1.5125,0;.8707,1.5185,0;2.5983,-1.5053,0;.8712,-.9993,0;-.4326,-.2506,0;3.9121,-.2597,0;3.9191,1.2491,0;-1.1162,1.0726,0;-.6188,1.9401,0;-1.3013,1.755,0;3.0299,-1.7577,0;2.1639,-1.7529,0;
Duplicates	CHEMBL102126_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102126_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102126_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102126_p0.sdf