CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108170 (8736)

Formula C₁₇H₁₅Cl₂N₃O

MW 348.23

InChIKey KSMUUGYCEOHFHH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.1

logP 3.9733

PSA 38.13

MR 96.928

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.69808

PM7_Total_Energy_ev -3678.01745

PM7_Electronic_Energy_ev -27243.01801

PM7_Dipole_Debye 4.33461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.537

PM7_LUMO_Energy_ev -0.633

PM7_COSMO_Area_square_ang 337.51

PM7_COSMO_Volue_cubic_ang 387.94

PM7_Electron_Affinity_ev 0.633

PM7_Ionization_Energy_ev 8.537

PM7_Energy_Gap_ev 7.904

PM7_Global_Hardness_ev 3.952

PM7_Global_Softness_ev 0.25303643724696356

PM7_Chemical_Potential_ev -4.585

PM7_Electronigativity_ev 4.585

PM7_Back_Donation_Energy_ev -0.988

PM7_Electrophilicity_ev 2.6596944585020244

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

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

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

InChI 1/C17H15Cl2N3O/c1-21(2)15-8-14-10(9-20-15)7-11(17(23)22(14)3)16-12(18)5-4-6-13(16)19/h4-9H,1-3H3

InChI_3D 1S/C17H15Cl2N3O/c1-21(2)15-8-14-10(9-20-15)7-11(17(23)22(14)3)16-12(18)5-4-6-13(16)19/h4-9H,1-3H3

AuxInfo 1/0/N:16,17,15,1,2,3,12,4,5,6,13,9,10,8,11,7,14,22,23,18,20,19,21/E:(1,2)(5,6)(12,13)(18,19)/rA:38nCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;;d4s6;s2d7;d3s7;s4;s6;s7d12;s13;;;;s5d11;s8s14s15;s11s16s17;d14;s9;s10;s1;s2;s3;s4;s5;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/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;-5.2125,1.0111,0;-4.351,2.5136,0;-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;-5.4638,1.4433,0;-4.9613,.5788,0;-5.6448,.7598,0;-4.851,2.5121,0;-3.851,2.5151,0;-4.3524,3.0136,0;

Duplicates CHEMBL108170

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108170.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108170.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108170.sdf

Formula	C₁₇H₁₅Cl₂N₃O
MW	348.23
InChIKey	KSMUUGYCEOHFHH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.1
logP	3.9733
PSA	38.13
MR	96.928
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.69808
PM7_Total_Energy_ev	-3678.01745
PM7_Electronic_Energy_ev	-27243.01801
PM7_Dipole_Debye	4.33461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.537
PM7_LUMO_Energy_ev	-0.633
PM7_COSMO_Area_square_ang	337.51
PM7_COSMO_Volue_cubic_ang	387.94
PM7_Electron_Affinity_ev	0.633
PM7_Ionization_Energy_ev	8.537
PM7_Energy_Gap_ev	7.904
PM7_Global_Hardness_ev	3.952
PM7_Global_Softness_ev	0.25303643724696356
PM7_Chemical_Potential_ev	-4.585
PM7_Electronigativity_ev	4.585
PM7_Back_Donation_Energy_ev	-0.988
PM7_Electrophilicity_ev	2.6596944585020244
OPENEYE_Name	3-(2,6-dichlorophenyl)-7-(dimethylamino)-1-methyl-1,6-naphthyridin-2-one
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)N(C)C)Cl
Canonical_SMILES	Clc1cccc(c1c1cc2cnc(cc2n(c1=O)C)N(C)C)Cl
InChI	1/C17H15Cl2N3O/c1-21(2)15-8-14-10(9-20-15)7-11(17(23)22(14)3)16-12(18)5-4-6-13(16)19/h4-9H,1-3H3
InChI_3D	1S/C17H15Cl2N3O/c1-21(2)15-8-14-10(9-20-15)7-11(17(23)22(14)3)16-12(18)5-4-6-13(16)19/h4-9H,1-3H3
AuxInfo	1/0/N:16,17,15,1,2,3,12,4,5,6,13,9,10,8,11,7,14,22,23,18,20,19,21/E:(1,2)(5,6)(12,13)(18,19)/rA:38nCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;;d4s6;s2d7;d3s7;s4;s6;s7d12;s13;;;;s5d11;s8s14s15;s11s16s17;d14;s9;s10;s1;s2;s3;s4;s5;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/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;-5.2125,1.0111,0;-4.351,2.5136,0;-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;-5.4638,1.4433,0;-4.9613,.5788,0;-5.6448,.7598,0;-4.851,2.5121,0;-3.851,2.5151,0;-4.3524,3.0136,0;
Duplicates	CHEMBL108170
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108170.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108170.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108170.sdf