CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106154 (6462)

Formula C₁₂H₉N₃O

MW 211.22

InChIKey PSWYPUADRXNJGE-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 2.2397

PSA 71.77

MR 64.2741

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.37923

PM7_Total_Energy_ev -2449.40753

PM7_Electronic_Energy_ev -14740.84457

PM7_Dipole_Debye 5.28543

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.646

PM7_LUMO_Energy_ev -0.851

PM7_COSMO_Area_square_ang 225.81

PM7_COSMO_Volue_cubic_ang 238.01

PM7_Electron_Affinity_ev 0.851

PM7_Ionization_Energy_ev 8.646

PM7_Energy_Gap_ev 7.795

PM7_Global_Hardness_ev 3.8975

PM7_Global_Softness_ev 0.25657472738935216

PM7_Chemical_Potential_ev -4.7485

PM7_Electronigativity_ev 4.7485

PM7_Back_Donation_Energy_ev -0.974375

PM7_Electrophilicity_ev 2.892655837075048

OPENEYE_Name 3-amino-5~{H}-benzo[c][1,5]naphthyridin-6-one

SMILES c1ccc2c(c1)c3c(cc(cn3)N)[nH]c2=O

Canonical_SMILES Nc1cnc2c(c1)[nH]c(=O)c1c2cccc1

InChI 1/C12H9N3O/c13-7-5-10-11(14-6-7)8-3-1-2-4-9(8)12(16)15-10/h1-6H,13H2,(H,15,16)/f/h15H

InChI_3D 1S/C12H9N3O/c13-7-5-10-11(14-6-7)8-3-1-2-4-9(8)12(16)15-10/h1-6H,13H2,(H,15,16)

AuxInfo 1/1/N:1,2,3,4,5,6,10,7,8,9,11,12,15,13,14,16/F:m/rA:25nCCCCCCCCCCCCNNNOHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;s5d6;s7s9;s8;s6d11;s9s12;s10;d12;s1;s2;s3;s4;s5;s6;s14;s15;s15;/rC:-.5086,-.8754,0;;-1.5202,-.8698,0;-.5031,.8809,0;-4.5316,.8935,0;-4.5433,-.8462,0;-2.0212,.0035,0;-1.5126,.8788,0;-3.5316,.888,0;-5.0414,.0275,0;-3.0336,.0142,0;-2.0126,1.7601,0;-3.5356,-.8539,0;-3.0211,1.761,0;-6.0414,.0345,0;-1.509,2.624,0;-.2604,-1.3094,0;.5,-.0019,0;-1.772,-1.3018,0;-.2525,1.3136,0;-4.7786,1.3282,0;-4.7961,-1.2776,0;-3.2697,2.1948,0;-6.2944,-.3968,0;-6.2884,.4692,0;

Duplicates CHEMBL106154

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106154.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106154.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106154.sdf

Formula	C₁₂H₉N₃O
MW	211.22
InChIKey	PSWYPUADRXNJGE-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	2.2397
PSA	71.77
MR	64.2741
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.37923
PM7_Total_Energy_ev	-2449.40753
PM7_Electronic_Energy_ev	-14740.84457
PM7_Dipole_Debye	5.28543
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.646
PM7_LUMO_Energy_ev	-0.851
PM7_COSMO_Area_square_ang	225.81
PM7_COSMO_Volue_cubic_ang	238.01
PM7_Electron_Affinity_ev	0.851
PM7_Ionization_Energy_ev	8.646
PM7_Energy_Gap_ev	7.795
PM7_Global_Hardness_ev	3.8975
PM7_Global_Softness_ev	0.25657472738935216
PM7_Chemical_Potential_ev	-4.7485
PM7_Electronigativity_ev	4.7485
PM7_Back_Donation_Energy_ev	-0.974375
PM7_Electrophilicity_ev	2.892655837075048
OPENEYE_Name	3-amino-5~{H}-benzo[c][1,5]naphthyridin-6-one
SMILES	c1ccc2c(c1)c3c(cc(cn3)N)[nH]c2=O
Canonical_SMILES	Nc1cnc2c(c1)[nH]c(=O)c1c2cccc1
InChI	1/C12H9N3O/c13-7-5-10-11(14-6-7)8-3-1-2-4-9(8)12(16)15-10/h1-6H,13H2,(H,15,16)/f/h15H
InChI_3D	1S/C12H9N3O/c13-7-5-10-11(14-6-7)8-3-1-2-4-9(8)12(16)15-10/h1-6H,13H2,(H,15,16)
AuxInfo	1/1/N:1,2,3,4,5,6,10,7,8,9,11,12,15,13,14,16/F:m/rA:25nCCCCCCCCCCCCNNNOHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;s5d6;s7s9;s8;s6d11;s9s12;s10;d12;s1;s2;s3;s4;s5;s6;s14;s15;s15;/rC:-.5086,-.8754,0;;-1.5202,-.8698,0;-.5031,.8809,0;-4.5316,.8935,0;-4.5433,-.8462,0;-2.0212,.0035,0;-1.5126,.8788,0;-3.5316,.888,0;-5.0414,.0275,0;-3.0336,.0142,0;-2.0126,1.7601,0;-3.5356,-.8539,0;-3.0211,1.761,0;-6.0414,.0345,0;-1.509,2.624,0;-.2604,-1.3094,0;.5,-.0019,0;-1.772,-1.3018,0;-.2525,1.3136,0;-4.7786,1.3282,0;-4.7961,-1.2776,0;-3.2697,2.1948,0;-6.2944,-.3968,0;-6.2884,.4692,0;
Duplicates	CHEMBL106154
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106154.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106154.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106154.sdf