CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107079 (7521)

Formula C₁₃H₁₁ClN₄S

MW 290.77

InChIKey JWNWSLQXBITNEM-CLRGVMNRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

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 3.05

logP 4.6469

PSA 106.06

MR 81.6358

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.38063

PM7_Total_Energy_ev -2933.81678

PM7_Electronic_Energy_ev -19724.69741

PM7_Dipole_Debye 1.027

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.362

PM7_LUMO_Energy_ev -0.48

PM7_COSMO_Area_square_ang 282.78

PM7_COSMO_Volue_cubic_ang 315.6

PM7_Electron_Affinity_ev 0.48

PM7_Ionization_Energy_ev 8.362

PM7_Energy_Gap_ev 7.882

PM7_Global_Hardness_ev 3.941

PM7_Global_Softness_ev 0.2537427048972342

PM7_Chemical_Potential_ev -4.421

PM7_Electronigativity_ev 4.421

PM7_Back_Donation_Energy_ev -0.98525

PM7_Electrophilicity_ev 2.4797311596041616

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

SMILES c1cc(ccc1c2c3c(nc(nc3sc2C)N)N)Cl

Canonical_SMILES Clc1ccc(cc1)c1c(C)sc2c1c(N)nc(n2)N

InChI 1/C13H11ClN4S/c1-6-9(7-2-4-8(14)5-3-7)10-11(15)17-13(16)18-12(10)19-6/h2-5H,1H3,(H4,15,16,17,18)/f/h15-16H2

InChI_3D 1S/C13H11ClN4S/c1-6-9(7-2-4-8(14)5-3-7)10-11(15)17-13(16)18-12(10)19-6/h2-5H,1H3,(H4,15,16,17,18)

AuxInfo 1/1/N:13,1,2,3,4,9,6,8,7,5,10,11,12,19,16,17,14,15,18/E:(2,3)(4,5)/F:m/E:m/rA:30nCCCCCCCCCCCCCNNNNSClHHHHHHHHHHH/rB:;d1;s2;;s1d2;s5s6;s3d4;d7;d5;s5;;s9;s10d12;d11s12;s10;s12;s9s11;s8;s1;s2;s3;s4;s13;s13;s13;s16;s16;s17;s17;/rC:4.2133,-2.182,0;2.5632,-2.7181,0;4.5238,-3.138,0;2.8737,-3.6741,0;1.736,-.0012,0;3.2345,-1.9769,0;2.6938,-.3125,0;3.8557,-3.8889,0;3.2858,.5023,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;4.2858,.5024,0;;.868,1.5138,0;.8675,-1.4978,0;-.8675,1.5032,0;2.6938,1.3169,0;4.1646,-4.84,0;4.5473,-1.81,0;2.0742,-2.6134,0;5.0132,-3.2406,0;2.5381,-4.0447,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;1.3004,-1.748,0;.4343,-1.7476,0;-1.2998,1.252,0;-.869,2.0032,0;

Duplicates CHEMBL107079

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107079.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107079.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107079.sdf

Formula	C₁₃H₁₁ClN₄S
MW	290.77
InChIKey	JWNWSLQXBITNEM-CLRGVMNRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
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	3.05
logP	4.6469
PSA	106.06
MR	81.6358
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.38063
PM7_Total_Energy_ev	-2933.81678
PM7_Electronic_Energy_ev	-19724.69741
PM7_Dipole_Debye	1.027
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.362
PM7_LUMO_Energy_ev	-0.48
PM7_COSMO_Area_square_ang	282.78
PM7_COSMO_Volue_cubic_ang	315.6
PM7_Electron_Affinity_ev	0.48
PM7_Ionization_Energy_ev	8.362
PM7_Energy_Gap_ev	7.882
PM7_Global_Hardness_ev	3.941
PM7_Global_Softness_ev	0.2537427048972342
PM7_Chemical_Potential_ev	-4.421
PM7_Electronigativity_ev	4.421
PM7_Back_Donation_Energy_ev	-0.98525
PM7_Electrophilicity_ev	2.4797311596041616
OPENEYE_Name	5-(4-chlorophenyl)-6-methyl-thieno[2,3-d]pyrimidine-2,4-diamine
SMILES	c1cc(ccc1c2c3c(nc(nc3sc2C)N)N)Cl
Canonical_SMILES	Clc1ccc(cc1)c1c(C)sc2c1c(N)nc(n2)N
InChI	1/C13H11ClN4S/c1-6-9(7-2-4-8(14)5-3-7)10-11(15)17-13(16)18-12(10)19-6/h2-5H,1H3,(H4,15,16,17,18)/f/h15-16H2
InChI_3D	1S/C13H11ClN4S/c1-6-9(7-2-4-8(14)5-3-7)10-11(15)17-13(16)18-12(10)19-6/h2-5H,1H3,(H4,15,16,17,18)
AuxInfo	1/1/N:13,1,2,3,4,9,6,8,7,5,10,11,12,19,16,17,14,15,18/E:(2,3)(4,5)/F:m/E:m/rA:30nCCCCCCCCCCCCCNNNNSClHHHHHHHHHHH/rB:;d1;s2;;s1d2;s5s6;s3d4;d7;d5;s5;;s9;s10d12;d11s12;s10;s12;s9s11;s8;s1;s2;s3;s4;s13;s13;s13;s16;s16;s17;s17;/rC:4.2133,-2.182,0;2.5632,-2.7181,0;4.5238,-3.138,0;2.8737,-3.6741,0;1.736,-.0012,0;3.2345,-1.9769,0;2.6938,-.3125,0;3.8557,-3.8889,0;3.2858,.5023,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;4.2858,.5024,0;;.868,1.5138,0;.8675,-1.4978,0;-.8675,1.5032,0;2.6938,1.3169,0;4.1646,-4.84,0;4.5473,-1.81,0;2.0742,-2.6134,0;5.0132,-3.2406,0;2.5381,-4.0447,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;1.3004,-1.748,0;.4343,-1.7476,0;-1.2998,1.252,0;-.869,2.0032,0;
Duplicates	CHEMBL107079
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107079.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107079.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107079.sdf