CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107167 (7626)

Formula C₁₃H₁₀Cl₂N₄S

MW 325.21

InChIKey YJQGTWXFPZUEAF-KARVIEMNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 5.3003

PSA 106.06

MR 86.6458

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.50245

PM7_Total_Energy_ev -3187.29681

PM7_Electronic_Energy_ev -21037.50483

PM7_Dipole_Debye 5.64834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.471

PM7_LUMO_Energy_ev -0.725

PM7_COSMO_Area_square_ang 303.9

PM7_COSMO_Volue_cubic_ang 337.24

PM7_Electron_Affinity_ev 0.725

PM7_Ionization_Energy_ev 8.471

PM7_Energy_Gap_ev 7.746

PM7_Global_Hardness_ev 3.873

PM7_Global_Softness_ev 0.2581977794990963

PM7_Chemical_Potential_ev -4.598

PM7_Electronigativity_ev 4.598

PM7_Back_Donation_Energy_ev -0.96825

PM7_Electrophilicity_ev 2.729357603924606

OPENEYE_Name 6-(3,4-dichlorophenyl)-5-methyl-thieno[2,3-d]pyrimidine-2,4-diamine

SMILES c1cc(c(cc1c2c(c3c(nc(nc3s2)N)N)C)Cl)Cl

Canonical_SMILES Nc1nc(N)c2c(n1)sc(c2C)c1ccc(c(c1)Cl)Cl

InChI 1/C13H10Cl2N4S/c1-5-9-11(16)18-13(17)19-12(9)20-10(5)6-2-3-7(14)8(15)4-6/h2-4H,1H3,(H4,16,17,18,19)/f/h16-17H2

InChI_3D 1S/C13H10Cl2N4S/c1-5-9-11(16)18-13(17)19-12(9)20-10(5)6-2-3-7(14)8(15)4-6/h2-4H,1H3,(H4,16,17,18,19)

AuxInfo 1/1/N:13,1,2,3,6,5,7,8,4,9,10,11,12,19,20,16,17,14,15,18/F:m/rA:30nCCCCCCCCCCCCCNNNNSClClHHHHHHHHHH/rB:d1;;;s1d3;s4;s2;s3d7;s5d6;d4;s4;;s6;s10d12;d11s12;s10;s12;s9s11;s7;s8;s1;s2;s3;s13;s13;s13;s16;s16;s17;s17;/rC:4.787,1.3677,0;5.787,1.3721,0;4.7897,-.3674,0;1.736,-.0012,0;4.2858,.5024,0;2.6938,-.3125,0;6.291,.5024,0;5.7948,-.3718,0;3.2858,.5023,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;3.0028,-1.2636,0;;.868,1.5138,0;.8675,-1.4978,0;-.8675,1.5032,0;2.6938,1.3169,0;7.2909,.5068,0;6.2962,-1.2371,0;4.5364,1.8003,0;6.0358,1.8059,0;4.5391,-.8001,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;1.3004,-1.748,0;.4343,-1.7476,0;-1.2998,1.252,0;-.869,2.0032,0;

Duplicates CHEMBL107167

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107167.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107167.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107167.sdf

Formula	C₁₃H₁₀Cl₂N₄S
MW	325.21
InChIKey	YJQGTWXFPZUEAF-KARVIEMNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	5.3003
PSA	106.06
MR	86.6458
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.50245
PM7_Total_Energy_ev	-3187.29681
PM7_Electronic_Energy_ev	-21037.50483
PM7_Dipole_Debye	5.64834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.471
PM7_LUMO_Energy_ev	-0.725
PM7_COSMO_Area_square_ang	303.9
PM7_COSMO_Volue_cubic_ang	337.24
PM7_Electron_Affinity_ev	0.725
PM7_Ionization_Energy_ev	8.471
PM7_Energy_Gap_ev	7.746
PM7_Global_Hardness_ev	3.873
PM7_Global_Softness_ev	0.2581977794990963
PM7_Chemical_Potential_ev	-4.598
PM7_Electronigativity_ev	4.598
PM7_Back_Donation_Energy_ev	-0.96825
PM7_Electrophilicity_ev	2.729357603924606
OPENEYE_Name	6-(3,4-dichlorophenyl)-5-methyl-thieno[2,3-d]pyrimidine-2,4-diamine
SMILES	c1cc(c(cc1c2c(c3c(nc(nc3s2)N)N)C)Cl)Cl
Canonical_SMILES	Nc1nc(N)c2c(n1)sc(c2C)c1ccc(c(c1)Cl)Cl
InChI	1/C13H10Cl2N4S/c1-5-9-11(16)18-13(17)19-12(9)20-10(5)6-2-3-7(14)8(15)4-6/h2-4H,1H3,(H4,16,17,18,19)/f/h16-17H2
InChI_3D	1S/C13H10Cl2N4S/c1-5-9-11(16)18-13(17)19-12(9)20-10(5)6-2-3-7(14)8(15)4-6/h2-4H,1H3,(H4,16,17,18,19)
AuxInfo	1/1/N:13,1,2,3,6,5,7,8,4,9,10,11,12,19,20,16,17,14,15,18/F:m/rA:30nCCCCCCCCCCCCCNNNNSClClHHHHHHHHHH/rB:d1;;;s1d3;s4;s2;s3d7;s5d6;d4;s4;;s6;s10d12;d11s12;s10;s12;s9s11;s7;s8;s1;s2;s3;s13;s13;s13;s16;s16;s17;s17;/rC:4.787,1.3677,0;5.787,1.3721,0;4.7897,-.3674,0;1.736,-.0012,0;4.2858,.5024,0;2.6938,-.3125,0;6.291,.5024,0;5.7948,-.3718,0;3.2858,.5023,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;3.0028,-1.2636,0;;.868,1.5138,0;.8675,-1.4978,0;-.8675,1.5032,0;2.6938,1.3169,0;7.2909,.5068,0;6.2962,-1.2371,0;4.5364,1.8003,0;6.0358,1.8059,0;4.5391,-.8001,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;1.3004,-1.748,0;.4343,-1.7476,0;-1.2998,1.252,0;-.869,2.0032,0;
Duplicates	CHEMBL107167
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107167.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107167.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107167.sdf