CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102430_t1 (2582)

Formula C₁₄H₁₁N₃O

MW 237.26

InChIKey JFABDXYOYFAMJL-GFJIPZKJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 1

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 1.64

logP 2.7535

PSA 71.77

MR 72.2041

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.32859

PM7_Total_Energy_ev -2721.62923

PM7_Electronic_Energy_ev -17269.81972

PM7_Dipole_Debye 5.33859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.939

PM7_LUMO_Energy_ev -0.711

PM7_COSMO_Area_square_ang 259.42

PM7_COSMO_Volue_cubic_ang 274.21

PM7_Electron_Affinity_ev 0.711

PM7_Ionization_Energy_ev 8.939

PM7_Energy_Gap_ev 8.228

PM7_Global_Hardness_ev 4.114

PM7_Global_Softness_ev 0.24307243558580457

PM7_Chemical_Potential_ev -4.825

PM7_Electronigativity_ev 4.825

PM7_Back_Donation_Energy_ev -1.0285

PM7_Electrophilicity_ev 2.829439110354886

OPENEYE_Name 7-amino-2-phenyl-1~{H}-1,8-naphthyridin-4-one

SMILES c1ccc(cc1)c2cc(=O)c3ccc(nc3[nH]2)N

Canonical_SMILES Nc1ccc2c(n1)[nH]c(cc2=O)c1ccccc1

InChI 1/C14H11N3O/c15-13-7-6-10-12(18)8-11(16-14(10)17-13)9-4-2-1-3-5-9/h1-8H,(H3,15,16,17,18)/f/h16H,15H2

InChI_3D 1S/C14H11N3O/c15-13-7-6-10-12(18)8-11(16-14(10)17-13)9-4-2-1-3-5-9/h1-8H,(H3,15,16,17,18)

AuxInfo 1/1/N:1,2,3,5,6,4,7,8,10,9,12,11,14,13,17,15,16,18/E:(2,3)(4,5)/F:m/E:m/rA:29nCCCCCCCCCCCCCCNNNOHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;s8s9;d8s10;d9;s7;s12s13;s13d14;s14;d11;s1;s2;s3;s4;s5;s6;s7;s8;s15;s17;s17;/rC:6.0999,2.4927,0;6.0974,1.4926,0;5.238,2.9998,0;.8707,-.4993,0;5.2242,.9947,0;4.3648,2.5019,0;;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7414,1.0089,0;0,1.0089,0;2.6125,1.5125,0;.8707,1.5185,0;-.8675,1.5063,0;2.5983,-1.5053,0;6.5342,2.7404,0;6.5295,1.241,0;5.2414,3.4998,0;.8712,-.9993,0;5.2231,.4947,0;3.9338,2.7554,0;-.4326,-.2506,0;3.9121,-.2597,0;2.614,2.0125,0;-1.2998,1.2551,0;-.869,2.0063,0;

Duplicates CHEMBL102430_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102430_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102430_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102430_t1.sdf

Formula	C₁₄H₁₁N₃O
MW	237.26
InChIKey	JFABDXYOYFAMJL-GFJIPZKJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	1
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	1.64
logP	2.7535
PSA	71.77
MR	72.2041
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.32859
PM7_Total_Energy_ev	-2721.62923
PM7_Electronic_Energy_ev	-17269.81972
PM7_Dipole_Debye	5.33859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.939
PM7_LUMO_Energy_ev	-0.711
PM7_COSMO_Area_square_ang	259.42
PM7_COSMO_Volue_cubic_ang	274.21
PM7_Electron_Affinity_ev	0.711
PM7_Ionization_Energy_ev	8.939
PM7_Energy_Gap_ev	8.228
PM7_Global_Hardness_ev	4.114
PM7_Global_Softness_ev	0.24307243558580457
PM7_Chemical_Potential_ev	-4.825
PM7_Electronigativity_ev	4.825
PM7_Back_Donation_Energy_ev	-1.0285
PM7_Electrophilicity_ev	2.829439110354886
OPENEYE_Name	7-amino-2-phenyl-1~{H}-1,8-naphthyridin-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3ccc(nc3[nH]2)N
Canonical_SMILES	Nc1ccc2c(n1)[nH]c(cc2=O)c1ccccc1
InChI	1/C14H11N3O/c15-13-7-6-10-12(18)8-11(16-14(10)17-13)9-4-2-1-3-5-9/h1-8H,(H3,15,16,17,18)/f/h16H,15H2
InChI_3D	1S/C14H11N3O/c15-13-7-6-10-12(18)8-11(16-14(10)17-13)9-4-2-1-3-5-9/h1-8H,(H3,15,16,17,18)
AuxInfo	1/1/N:1,2,3,5,6,4,7,8,10,9,12,11,14,13,17,15,16,18/E:(2,3)(4,5)/F:m/E:m/rA:29nCCCCCCCCCCCCCCNNNOHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;s8s9;d8s10;d9;s7;s12s13;s13d14;s14;d11;s1;s2;s3;s4;s5;s6;s7;s8;s15;s17;s17;/rC:6.0999,2.4927,0;6.0974,1.4926,0;5.238,2.9998,0;.8707,-.4993,0;5.2242,.9947,0;4.3648,2.5019,0;;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7414,1.0089,0;0,1.0089,0;2.6125,1.5125,0;.8707,1.5185,0;-.8675,1.5063,0;2.5983,-1.5053,0;6.5342,2.7404,0;6.5295,1.241,0;5.2414,3.4998,0;.8712,-.9993,0;5.2231,.4947,0;3.9338,2.7554,0;-.4326,-.2506,0;3.9121,-.2597,0;2.614,2.0125,0;-1.2998,1.2551,0;-.869,2.0063,0;
Duplicates	CHEMBL102430_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102430_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102430_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102430_t1.sdf