CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103559 (3664)

Formula C₁₆H₁₃BrN₂O

MW 329.2

InChIKey KLQJOMKIBCTFIK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.34

logP 4.458

PSA 35.01

MR 83.973

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.03498

PM7_Total_Energy_ev -3029.45147

PM7_Electronic_Energy_ev -20594.48958

PM7_Dipole_Debye 7.11828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.381

PM7_LUMO_Energy_ev -1.295

PM7_COSMO_Area_square_ang 309.67

PM7_COSMO_Volue_cubic_ang 330.58

PM7_Electron_Affinity_ev 1.295

PM7_Ionization_Energy_ev 9.381

PM7_Energy_Gap_ev 8.086

PM7_Global_Hardness_ev 4.043

PM7_Global_Softness_ev 0.24734108335394508

PM7_Chemical_Potential_ev -5.338

PM7_Electronigativity_ev 5.338

PM7_Back_Donation_Energy_ev -1.01075

PM7_Electrophilicity_ev 3.523898590155825

OPENEYE_Name 7-bromo-4-ethoxy-2-phenyl-1,8-naphthyridine

SMILES c1ccc(cc1)c2cc(c3ccc(nc3n2)Br)OCC

Canonical_SMILES CCOc1cc(nc2c1ccc(n2)Br)c1ccccc1

InChI 1/C16H13BrN2O/c1-2-20-14-10-13(11-6-4-3-5-7-11)18-16-12(14)8-9-15(17)19-16/h3-10H,2H2,1H3

InChI_3D 1S/C16H13BrN2O/c1-2-20-14-10-13(11-6-4-3-5-7-11)18-16-12(14)8-9-15(17)19-16/h3-10H,2H2,1H3

AuxInfo 1/0/N:15,16,1,2,3,5,6,4,7,8,10,9,12,11,14,13,20,17,18,19/E:(4,5)(6,7)/rA:33nCCCCCCCCCCCCCCCCNNOBrHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;d8s9;s8s10;d9;s7;;s15;d12s13;s13d14;s11s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;/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;.8565,-3.2456,0;1.7253,-2.7504,0;2.6125,1.5125,0;.8707,1.5185,0;2.5941,-2.2553,0;-.8675,1.5063,0;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;.609,-2.8112,0;1.1041,-3.68,0;.4221,-3.4932,0;1.9729,-3.1848,0;1.4778,-2.316,0;

Duplicates CHEMBL103559

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103559.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103559.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103559.sdf

Formula	C₁₆H₁₃BrN₂O
MW	329.2
InChIKey	KLQJOMKIBCTFIK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.34
logP	4.458
PSA	35.01
MR	83.973
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.03498
PM7_Total_Energy_ev	-3029.45147
PM7_Electronic_Energy_ev	-20594.48958
PM7_Dipole_Debye	7.11828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.381
PM7_LUMO_Energy_ev	-1.295
PM7_COSMO_Area_square_ang	309.67
PM7_COSMO_Volue_cubic_ang	330.58
PM7_Electron_Affinity_ev	1.295
PM7_Ionization_Energy_ev	9.381
PM7_Energy_Gap_ev	8.086
PM7_Global_Hardness_ev	4.043
PM7_Global_Softness_ev	0.24734108335394508
PM7_Chemical_Potential_ev	-5.338
PM7_Electronigativity_ev	5.338
PM7_Back_Donation_Energy_ev	-1.01075
PM7_Electrophilicity_ev	3.523898590155825
OPENEYE_Name	7-bromo-4-ethoxy-2-phenyl-1,8-naphthyridine
SMILES	c1ccc(cc1)c2cc(c3ccc(nc3n2)Br)OCC
Canonical_SMILES	CCOc1cc(nc2c1ccc(n2)Br)c1ccccc1
InChI	1/C16H13BrN2O/c1-2-20-14-10-13(11-6-4-3-5-7-11)18-16-12(14)8-9-15(17)19-16/h3-10H,2H2,1H3
InChI_3D	1S/C16H13BrN2O/c1-2-20-14-10-13(11-6-4-3-5-7-11)18-16-12(14)8-9-15(17)19-16/h3-10H,2H2,1H3
AuxInfo	1/0/N:15,16,1,2,3,5,6,4,7,8,10,9,12,11,14,13,20,17,18,19/E:(4,5)(6,7)/rA:33nCCCCCCCCCCCCCCCCNNOBrHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;d8s9;s8s10;d9;s7;;s15;d12s13;s13d14;s11s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;/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;.8565,-3.2456,0;1.7253,-2.7504,0;2.6125,1.5125,0;.8707,1.5185,0;2.5941,-2.2553,0;-.8675,1.5063,0;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;.609,-2.8112,0;1.1041,-3.68,0;.4221,-3.4932,0;1.9729,-3.1848,0;1.4778,-2.316,0;
Duplicates	CHEMBL103559
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103559.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103559.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103559.sdf