CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107372 (7868)

Formula C₁₅H₁₁Cl₂N₃O

MW 320.18

InChIKey XGSBUYIMMOCYTB-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 3.46

logP 4.0707

PSA 60.91

MR 87.1254

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.41312

PM7_Total_Energy_ev -3378.61178

PM7_Electronic_Energy_ev -23429.4848

PM7_Dipole_Debye 4.62637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.956

PM7_LUMO_Energy_ev -0.856

PM7_COSMO_Area_square_ang 302.21

PM7_COSMO_Volue_cubic_ang 344.31

PM7_Electron_Affinity_ev 0.856

PM7_Ionization_Energy_ev 8.956

PM7_Energy_Gap_ev 8.1

PM7_Global_Hardness_ev 4.05

PM7_Global_Softness_ev 0.24691358024691357

PM7_Chemical_Potential_ev -4.906

PM7_Electronigativity_ev 4.906

PM7_Back_Donation_Energy_ev -1.0125

PM7_Electrophilicity_ev 2.9714612345679012

OPENEYE_Name 7-amino-3-(2,6-dichlorophenyl)-1-methyl-1,8-naphthyridin-2-one

SMILES c1cc(c(c(c1)Cl)c2cc3ccc(nc3n(c2=O)C)N)Cl

Canonical_SMILES Clc1cccc(c1c1cc2ccc(nc2n(c1=O)C)N)Cl

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

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

AuxInfo 1/1/N:15,1,3,4,2,5,12,6,13,8,9,11,7,10,14,20,21,18,16,17,19/E:(3,4)(10,11)(16,17)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3d7;d4s7;d6;s5;s6;s7d12;s13;;s10d11;s10s14s15;s11;d14;s8;s9;s1;s2;s3;s4;s5;s12;s15;s15;s15;s18;s18;/rC:6.0791,-1.5167,0;.8707,-.4993,0;6.0788,-.5167,0;5.2072,-2.017,0;;1.7371,0,0;4.3437,-.5122,0;5.2156,-.0119,0;4.3351,-1.5173,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;2.6154,2.5125,0;.8707,1.5185,0;2.6125,1.5125,0;-.8675,1.5063,0;4.3535,1.4968,0;5.2197,.9881,0;3.4677,-2.015,0;6.5118,-1.7673,0;.8712,-.9993,0;6.5125,-.2679,0;5.2073,-2.517,0;-.4326,-.2506,0;2.6011,-1.0053,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;-1.2998,1.2551,0;-.869,2.0063,0;

Duplicates CHEMBL107372

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107372.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107372.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107372.sdf

Formula	C₁₅H₁₁Cl₂N₃O
MW	320.18
InChIKey	XGSBUYIMMOCYTB-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	3.46
logP	4.0707
PSA	60.91
MR	87.1254
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.41312
PM7_Total_Energy_ev	-3378.61178
PM7_Electronic_Energy_ev	-23429.4848
PM7_Dipole_Debye	4.62637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.956
PM7_LUMO_Energy_ev	-0.856
PM7_COSMO_Area_square_ang	302.21
PM7_COSMO_Volue_cubic_ang	344.31
PM7_Electron_Affinity_ev	0.856
PM7_Ionization_Energy_ev	8.956
PM7_Energy_Gap_ev	8.1
PM7_Global_Hardness_ev	4.05
PM7_Global_Softness_ev	0.24691358024691357
PM7_Chemical_Potential_ev	-4.906
PM7_Electronigativity_ev	4.906
PM7_Back_Donation_Energy_ev	-1.0125
PM7_Electrophilicity_ev	2.9714612345679012
OPENEYE_Name	7-amino-3-(2,6-dichlorophenyl)-1-methyl-1,8-naphthyridin-2-one
SMILES	c1cc(c(c(c1)Cl)c2cc3ccc(nc3n(c2=O)C)N)Cl
Canonical_SMILES	Clc1cccc(c1c1cc2ccc(nc2n(c1=O)C)N)Cl
InChI	1/C15H11Cl2N3O/c1-20-14-8(5-6-12(18)19-14)7-9(15(20)21)13-10(16)3-2-4-11(13)17/h2-7H,1H3,(H2,18,19)/f/h18H2
InChI_3D	1S/C15H11Cl2N3O/c1-20-14-8(5-6-12(18)19-14)7-9(15(20)21)13-10(16)3-2-4-11(13)17/h2-7H,1H3,(H2,18,19)
AuxInfo	1/1/N:15,1,3,4,2,5,12,6,13,8,9,11,7,10,14,20,21,18,16,17,19/E:(3,4)(10,11)(16,17)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3d7;d4s7;d6;s5;s6;s7d12;s13;;s10d11;s10s14s15;s11;d14;s8;s9;s1;s2;s3;s4;s5;s12;s15;s15;s15;s18;s18;/rC:6.0791,-1.5167,0;.8707,-.4993,0;6.0788,-.5167,0;5.2072,-2.017,0;;1.7371,0,0;4.3437,-.5122,0;5.2156,-.0119,0;4.3351,-1.5173,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;2.6154,2.5125,0;.8707,1.5185,0;2.6125,1.5125,0;-.8675,1.5063,0;4.3535,1.4968,0;5.2197,.9881,0;3.4677,-2.015,0;6.5118,-1.7673,0;.8712,-.9993,0;6.5125,-.2679,0;5.2073,-2.517,0;-.4326,-.2506,0;2.6011,-1.0053,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;-1.2998,1.2551,0;-.869,2.0063,0;
Duplicates	CHEMBL107372
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107372.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107372.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107372.sdf