CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108004 (8569)

Formula C₁₅H₁₁Cl₂N₃O

MW 320.18

InChIKey DFQSOVLJNOFZAK-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 4.0707

PSA 60.91

MR 87.1254

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.29152

PM7_Total_Energy_ev -3378.62071

PM7_Electronic_Energy_ev -23383.4238

PM7_Dipole_Debye 2.49334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.196

PM7_LUMO_Energy_ev -0.917

PM7_COSMO_Area_square_ang 301.45

PM7_COSMO_Volue_cubic_ang 344.68

PM7_Electron_Affinity_ev 0.917

PM7_Ionization_Energy_ev 9.196

PM7_Energy_Gap_ev 8.279

PM7_Global_Hardness_ev 4.1395

PM7_Global_Softness_ev 0.24157506945283247

PM7_Chemical_Potential_ev -5.0565

PM7_Electronigativity_ev 5.0565

PM7_Back_Donation_Energy_ev -1.034875

PM7_Electrophilicity_ev 3.0883189092885615

OPENEYE_Name 7-amino-3-(2,6-dichlorophenyl)-1-methyl-1,6-naphthyridin-2-one

SMILES c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)N)Cl

Canonical_SMILES Clc1cccc(c1c1cc2cnc(cc2n(c1=O)C)N)Cl

InChI 1/C15H11Cl2N3O/c1-20-12-6-13(18)19-7-8(12)5-9(15(20)21)14-10(16)3-2-4-11(14)17/h2-7H,1H3,(H2,18,19)/f/h18H2

InChI_3D 1S/C15H11Cl2N3O/c1-20-12-6-13(18)19-7-8(12)5-9(15(20)21)14-10(16)3-2-4-11(14)17/h2-7H,1H3,(H2,18,19)

AuxInfo 1/1/N:15,1,2,3,12,4,5,6,13,9,10,8,11,7,14,20,21,18,16,17,19/E:(3,4)(10,11)(16,17)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHH/rB:d1;s1;;;d5;;d4s6;s2d7;d3s7;s4;s6;s7d12;s13;;s5d11;s8s14s15;s11;d14;s9;s10;s1;s2;s3;s4;s5;s12;s15;s15;s15;s18;s18;/rC:2.5986,-1.5094,0;2.5983,-.5094,0;1.7267,-2.0097,0;-2.6098,1.5258,0;-2.6098,-.492,0;-1.7434,.0073,0;.8632,-.5049,0;-1.7391,1.0162,0;1.7351,-.0046,0;.8546,-1.51,0;-3.4805,1.0162,0;-.8766,-.498,0;;.0043,1.0087,0;-.8651,2.5198,0;-3.4805,.0073,0;-.868,1.5198,0;-4.348,1.5136,0;.873,1.5041,0;1.7392,.9954,0;-.0128,-2.0077,0;3.0313,-1.76,0;3.032,-.2606,0;1.7268,-2.5097,0;-2.6098,2.0258,0;-2.6093,-.992,0;-.8794,-.998,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-4.7803,1.2624,0;-4.3495,2.0136,0;

Duplicates CHEMBL108004

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108004.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108004.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108004.sdf

Formula	C₁₅H₁₁Cl₂N₃O
MW	320.18
InChIKey	DFQSOVLJNOFZAK-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	4.0707
PSA	60.91
MR	87.1254
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.29152
PM7_Total_Energy_ev	-3378.62071
PM7_Electronic_Energy_ev	-23383.4238
PM7_Dipole_Debye	2.49334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.196
PM7_LUMO_Energy_ev	-0.917
PM7_COSMO_Area_square_ang	301.45
PM7_COSMO_Volue_cubic_ang	344.68
PM7_Electron_Affinity_ev	0.917
PM7_Ionization_Energy_ev	9.196
PM7_Energy_Gap_ev	8.279
PM7_Global_Hardness_ev	4.1395
PM7_Global_Softness_ev	0.24157506945283247
PM7_Chemical_Potential_ev	-5.0565
PM7_Electronigativity_ev	5.0565
PM7_Back_Donation_Energy_ev	-1.034875
PM7_Electrophilicity_ev	3.0883189092885615
OPENEYE_Name	7-amino-3-(2,6-dichlorophenyl)-1-methyl-1,6-naphthyridin-2-one
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)N)Cl
Canonical_SMILES	Clc1cccc(c1c1cc2cnc(cc2n(c1=O)C)N)Cl
InChI	1/C15H11Cl2N3O/c1-20-12-6-13(18)19-7-8(12)5-9(15(20)21)14-10(16)3-2-4-11(14)17/h2-7H,1H3,(H2,18,19)/f/h18H2
InChI_3D	1S/C15H11Cl2N3O/c1-20-12-6-13(18)19-7-8(12)5-9(15(20)21)14-10(16)3-2-4-11(14)17/h2-7H,1H3,(H2,18,19)
AuxInfo	1/1/N:15,1,2,3,12,4,5,6,13,9,10,8,11,7,14,20,21,18,16,17,19/E:(3,4)(10,11)(16,17)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHH/rB:d1;s1;;;d5;;d4s6;s2d7;d3s7;s4;s6;s7d12;s13;;s5d11;s8s14s15;s11;d14;s9;s10;s1;s2;s3;s4;s5;s12;s15;s15;s15;s18;s18;/rC:2.5986,-1.5094,0;2.5983,-.5094,0;1.7267,-2.0097,0;-2.6098,1.5258,0;-2.6098,-.492,0;-1.7434,.0073,0;.8632,-.5049,0;-1.7391,1.0162,0;1.7351,-.0046,0;.8546,-1.51,0;-3.4805,1.0162,0;-.8766,-.498,0;;.0043,1.0087,0;-.8651,2.5198,0;-3.4805,.0073,0;-.868,1.5198,0;-4.348,1.5136,0;.873,1.5041,0;1.7392,.9954,0;-.0128,-2.0077,0;3.0313,-1.76,0;3.032,-.2606,0;1.7268,-2.5097,0;-2.6098,2.0258,0;-2.6093,-.992,0;-.8794,-.998,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-4.7803,1.2624,0;-4.3495,2.0136,0;
Duplicates	CHEMBL108004
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108004.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108004.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108004.sdf