CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102430_t0 (2581)

Formula C₁₄H₁₁N₃O

MW 237.26

InChIKey JFABDXYOYFAMJL-HEBYQKOSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 3.1658

PSA 72.03

MR 71.4014

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.69601

PM7_Total_Energy_ev -2720.96664

PM7_Electronic_Energy_ev -17265.78642

PM7_Dipole_Debye 3.45881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.211

PM7_LUMO_Energy_ev -1.057

PM7_COSMO_Area_square_ang 258.72

PM7_COSMO_Volue_cubic_ang 272.08

PM7_Electron_Affinity_ev 1.057

PM7_Ionization_Energy_ev 9.211

PM7_Energy_Gap_ev 8.154

PM7_Global_Hardness_ev 4.077

PM7_Global_Softness_ev 0.2452783909737552

PM7_Chemical_Potential_ev -5.134

PM7_Electronigativity_ev 5.134

PM7_Back_Donation_Energy_ev -1.01925

PM7_Electrophilicity_ev 3.2325185185185186

OPENEYE_Name 7-amino-2-phenyl-1,8-naphthyridin-4-ol

SMILES c1ccc(cc1)c2cc(c3ccc(nc3n2)N)O

Canonical_SMILES Nc1ccc2c(n1)nc(cc2O)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/h18H,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;d8s9;s8s10;d9;s7;d12s13;s13d14;s14;s11;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;/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;-1.2998,1.2551,0;-.869,2.0063,0;3.0299,-1.7577,0;

Duplicates CHEMBL102430_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102430_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102430_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102430_t0.sdf

Formula	C₁₄H₁₁N₃O
MW	237.26
InChIKey	JFABDXYOYFAMJL-HEBYQKOSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	3.1658
PSA	72.03
MR	71.4014
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.69601
PM7_Total_Energy_ev	-2720.96664
PM7_Electronic_Energy_ev	-17265.78642
PM7_Dipole_Debye	3.45881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.211
PM7_LUMO_Energy_ev	-1.057
PM7_COSMO_Area_square_ang	258.72
PM7_COSMO_Volue_cubic_ang	272.08
PM7_Electron_Affinity_ev	1.057
PM7_Ionization_Energy_ev	9.211
PM7_Energy_Gap_ev	8.154
PM7_Global_Hardness_ev	4.077
PM7_Global_Softness_ev	0.2452783909737552
PM7_Chemical_Potential_ev	-5.134
PM7_Electronigativity_ev	5.134
PM7_Back_Donation_Energy_ev	-1.01925
PM7_Electrophilicity_ev	3.2325185185185186
OPENEYE_Name	7-amino-2-phenyl-1,8-naphthyridin-4-ol
SMILES	c1ccc(cc1)c2cc(c3ccc(nc3n2)N)O
Canonical_SMILES	Nc1ccc2c(n1)nc(cc2O)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/h18H,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;d8s9;s8s10;d9;s7;d12s13;s13d14;s14;s11;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;/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;-1.2998,1.2551,0;-.869,2.0063,0;3.0299,-1.7577,0;
Duplicates	CHEMBL102430_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102430_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102430_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102430_t0.sdf