CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106839 (7257)

Formula C₂₀H₁₄Cl₂N₄O

MW 397.26

InChIKey IYUMDJZHUWJJBD-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 5.1189

PSA 59.81

MR 110.06

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.58386

PM7_Total_Energy_ev -4218.83295

PM7_Electronic_Energy_ev -32257.44205

PM7_Dipole_Debye 2.5037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.124

PM7_LUMO_Energy_ev -1.262

PM7_COSMO_Area_square_ang 377.35

PM7_COSMO_Volue_cubic_ang 434.37

PM7_Electron_Affinity_ev 1.262

PM7_Ionization_Energy_ev 9.124

PM7_Energy_Gap_ev 7.862

PM7_Global_Hardness_ev 3.931

PM7_Global_Softness_ev 0.2543881963876876

PM7_Chemical_Potential_ev -5.193

PM7_Electronigativity_ev 5.193

PM7_Back_Donation_Energy_ev -0.98275

PM7_Electrophilicity_ev 3.4300749173238363

OPENEYE_Name 3-(2,6-dichlorophenyl)-1-methyl-7-(4-pyridylamino)-1,6-naphthyridin-2-one

SMILES c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)Nc4ccncc4)Cl

Canonical_SMILES Clc1cccc(c1c1cc2cnc(cc2n(c1=O)C)Nc1ccncc1)Cl

InChI 1/C20H14Cl2N4O/c1-26-17-10-18(25-13-5-7-23-8-6-13)24-11-12(17)9-14(20(26)27)19-15(21)3-2-4-16(19)22/h2-11H,1H3,(H,23,24,25)/f/h25H

InChI_3D 1S/C20H14Cl2N4O/c1-26-17-10-18(25-13-5-7-23-8-6-13)24-11-12(17)9-14(20(26)27)19-15(21)3-2-4-16(19)22/h2-11H,1H3,(H,23,24,25)

AuxInfo 1/1/N:20,1,2,3,4,5,7,8,17,6,9,10,13,18,14,15,12,16,11,19,26,27,21,22,24,23,25/E:(3,4)(5,6)(7,8)(15,16)(21,22)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s5;;d9;;d6s10;s4d5;s2d11;d3s11;s6;s10;s11d17;s18;;s7d8;s9d16;s12s19s20;s13s16;d19;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s20;s20;s20;s24;/rC:2.5986,-1.5094,0;2.5983,-.5094,0;1.7267,-2.0097,0;-6.0786,1.511,0;-5.2067,.0111,0;-2.6098,1.5258,0;-6.9477,1.0059,0;-6.0757,-.4941,0;-2.6098,-.492,0;-1.7434,.0073,0;.8632,-.5049,0;-1.7391,1.0162,0;-5.2125,1.0111,0;1.7351,-.0046,0;.8546,-1.51,0;-3.4805,1.0162,0;-.8766,-.498,0;;.0043,1.0087,0;-.8651,2.5198,0;-6.9506,.0007,0;-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;-6.0794,2.011,0;-4.7726,-.237,0;-2.6098,2.0258,0;-7.3807,1.2559,0;-6.0728,-.9941,0;-2.6093,-.992,0;-.8794,-.998,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-4.3495,2.0136,0;

Duplicates CHEMBL106839

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106839.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106839.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106839.sdf

Formula	C₂₀H₁₄Cl₂N₄O
MW	397.26
InChIKey	IYUMDJZHUWJJBD-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	5.1189
PSA	59.81
MR	110.06
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.58386
PM7_Total_Energy_ev	-4218.83295
PM7_Electronic_Energy_ev	-32257.44205
PM7_Dipole_Debye	2.5037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.124
PM7_LUMO_Energy_ev	-1.262
PM7_COSMO_Area_square_ang	377.35
PM7_COSMO_Volue_cubic_ang	434.37
PM7_Electron_Affinity_ev	1.262
PM7_Ionization_Energy_ev	9.124
PM7_Energy_Gap_ev	7.862
PM7_Global_Hardness_ev	3.931
PM7_Global_Softness_ev	0.2543881963876876
PM7_Chemical_Potential_ev	-5.193
PM7_Electronigativity_ev	5.193
PM7_Back_Donation_Energy_ev	-0.98275
PM7_Electrophilicity_ev	3.4300749173238363
OPENEYE_Name	3-(2,6-dichlorophenyl)-1-methyl-7-(4-pyridylamino)-1,6-naphthyridin-2-one
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)Nc4ccncc4)Cl
Canonical_SMILES	Clc1cccc(c1c1cc2cnc(cc2n(c1=O)C)Nc1ccncc1)Cl
InChI	1/C20H14Cl2N4O/c1-26-17-10-18(25-13-5-7-23-8-6-13)24-11-12(17)9-14(20(26)27)19-15(21)3-2-4-16(19)22/h2-11H,1H3,(H,23,24,25)/f/h25H
InChI_3D	1S/C20H14Cl2N4O/c1-26-17-10-18(25-13-5-7-23-8-6-13)24-11-12(17)9-14(20(26)27)19-15(21)3-2-4-16(19)22/h2-11H,1H3,(H,23,24,25)
AuxInfo	1/1/N:20,1,2,3,4,5,7,8,17,6,9,10,13,18,14,15,12,16,11,19,26,27,21,22,24,23,25/E:(3,4)(5,6)(7,8)(15,16)(21,22)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s5;;d9;;d6s10;s4d5;s2d11;d3s11;s6;s10;s11d17;s18;;s7d8;s9d16;s12s19s20;s13s16;d19;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s20;s20;s20;s24;/rC:2.5986,-1.5094,0;2.5983,-.5094,0;1.7267,-2.0097,0;-6.0786,1.511,0;-5.2067,.0111,0;-2.6098,1.5258,0;-6.9477,1.0059,0;-6.0757,-.4941,0;-2.6098,-.492,0;-1.7434,.0073,0;.8632,-.5049,0;-1.7391,1.0162,0;-5.2125,1.0111,0;1.7351,-.0046,0;.8546,-1.51,0;-3.4805,1.0162,0;-.8766,-.498,0;;.0043,1.0087,0;-.8651,2.5198,0;-6.9506,.0007,0;-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;-6.0794,2.011,0;-4.7726,-.237,0;-2.6098,2.0258,0;-7.3807,1.2559,0;-6.0728,-.9941,0;-2.6093,-.992,0;-.8794,-.998,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-4.3495,2.0136,0;
Duplicates	CHEMBL106839
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106839.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106839.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106839.sdf