CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106734_t1 (7139)

Formula C₁₂H₉N₃O

MW 211.22

InChIKey QYAMTQRTWXCNGH-BDCRCPFKNA-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 1.45

logP 2.2397

PSA 71.77

MR 64.2741

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.23428

PM7_Total_Energy_ev -2449.36637

PM7_Electronic_Energy_ev -14803.85953

PM7_Dipole_Debye 4.26731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.587

PM7_LUMO_Energy_ev -1.098

PM7_COSMO_Area_square_ang 224.94

PM7_COSMO_Volue_cubic_ang 237.24

PM7_Electron_Affinity_ev 1.098

PM7_Ionization_Energy_ev 8.587

PM7_Energy_Gap_ev 7.489

PM7_Global_Hardness_ev 3.7445

PM7_Global_Softness_ev 0.2670583522499666

PM7_Chemical_Potential_ev -4.8425

PM7_Electronigativity_ev 4.8425

PM7_Back_Donation_Energy_ev -0.936125

PM7_Electrophilicity_ev 3.1312333088529845

OPENEYE_Name 2-amino-5~{H}-benzo[c][1,5]naphthyridin-6-one

SMILES c1ccc2c(c1)c3c(ccc(n3)N)[nH]c2=O

Canonical_SMILES Nc1ccc2c(n1)c1ccccc1c(=O)[nH]2

InChI 1/C12H9N3O/c13-10-6-5-9-11(15-10)7-3-1-2-4-8(7)12(16)14-9/h1-6H,(H2,13,15)(H,14,16)/f/h14H,13H2

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,11,10,12,15,14,13,16/F:m/rA:25nCCCCCCCCCCCCNNNOHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;s7d9;s6;s8;s10d11;s9s12;s11;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;-5.0414,.0275,0;-2.0212,.0035,0;-1.5126,.8788,0;-3.5316,.888,0;-3.0336,.0142,0;-4.5433,-.8462,0;-2.0126,1.7601,0;-3.5356,-.8539,0;-3.0211,1.761,0;-5.049,-1.7089,0;-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;-5.5414,.031,0;-3.2697,2.1948,0;-4.8018,-2.1436,0;-5.5489,-1.7057,0;

Duplicates CHEMBL106734_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106734_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106734_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106734_t1.sdf

Formula	C₁₂H₉N₃O
MW	211.22
InChIKey	QYAMTQRTWXCNGH-BDCRCPFKNA-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	1.45
logP	2.2397
PSA	71.77
MR	64.2741
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.23428
PM7_Total_Energy_ev	-2449.36637
PM7_Electronic_Energy_ev	-14803.85953
PM7_Dipole_Debye	4.26731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.587
PM7_LUMO_Energy_ev	-1.098
PM7_COSMO_Area_square_ang	224.94
PM7_COSMO_Volue_cubic_ang	237.24
PM7_Electron_Affinity_ev	1.098
PM7_Ionization_Energy_ev	8.587
PM7_Energy_Gap_ev	7.489
PM7_Global_Hardness_ev	3.7445
PM7_Global_Softness_ev	0.2670583522499666
PM7_Chemical_Potential_ev	-4.8425
PM7_Electronigativity_ev	4.8425
PM7_Back_Donation_Energy_ev	-0.936125
PM7_Electrophilicity_ev	3.1312333088529845
OPENEYE_Name	2-amino-5~{H}-benzo[c][1,5]naphthyridin-6-one
SMILES	c1ccc2c(c1)c3c(ccc(n3)N)[nH]c2=O
Canonical_SMILES	Nc1ccc2c(n1)c1ccccc1c(=O)[nH]2
InChI	1/C12H9N3O/c13-10-6-5-9-11(15-10)7-3-1-2-4-8(7)12(16)14-9/h1-6H,(H2,13,15)(H,14,16)/f/h14H,13H2
InChI_3D	1S/C12H9N3O/c13-10-6-5-9-11(15-10)7-3-1-2-4-8(7)12(16)14-9/h1-6H,(H2,13,15)(H,14,16)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,11,10,12,15,14,13,16/F:m/rA:25nCCCCCCCCCCCCNNNOHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;s7d9;s6;s8;s10d11;s9s12;s11;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;-5.0414,.0275,0;-2.0212,.0035,0;-1.5126,.8788,0;-3.5316,.888,0;-3.0336,.0142,0;-4.5433,-.8462,0;-2.0126,1.7601,0;-3.5356,-.8539,0;-3.0211,1.761,0;-5.049,-1.7089,0;-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;-5.5414,.031,0;-3.2697,2.1948,0;-4.8018,-2.1436,0;-5.5489,-1.7057,0;
Duplicates	CHEMBL106734_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106734_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106734_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106734_t1.sdf