CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104555 (4736)

Formula C₁₃H₁₂N₄S

MW 256.32

InChIKey DMKSLYUPVBFQGV-KHCWMJRFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

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 2.44

logP 3.9935

PSA 106.06

MR 76.6258

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.73657

PM7_Total_Energy_ev -2680.30769

PM7_Electronic_Energy_ev -17690.33018

PM7_Dipole_Debye 3.70553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.239

PM7_LUMO_Energy_ev -0.365

PM7_COSMO_Area_square_ang 267.3

PM7_COSMO_Volue_cubic_ang 292.79

PM7_Electron_Affinity_ev 0.365

PM7_Ionization_Energy_ev 8.239

PM7_Energy_Gap_ev 7.874

PM7_Global_Hardness_ev 3.937

PM7_Global_Softness_ev 0.254000508001016

PM7_Chemical_Potential_ev -4.302

PM7_Electronigativity_ev 4.302

PM7_Back_Donation_Energy_ev -0.98425

PM7_Electrophilicity_ev 2.3504196088392177

OPENEYE_Name 5-methyl-6-phenyl-thieno[2,3-d]pyrimidine-2,4-diamine

SMILES c1ccc(cc1)c2c(c3c(nc(nc3s2)N)N)C

Canonical_SMILES Nc1nc(N)c2c(n1)sc(c2C)c1ccccc1

InChI 1/C13H12N4S/c1-7-9-11(14)16-13(15)17-12(9)18-10(7)8-5-3-2-4-6-8/h2-6H,1H3,(H4,14,15,16,17)/f/h14-15H2

InChI_3D 1S/C13H12N4S/c1-7-9-11(14)16-13(15)17-12(9)18-10(7)8-5-3-2-4-6-8/h2-6H,1H3,(H4,14,15,16,17)

AuxInfo 1/1/N:13,1,2,3,4,5,8,7,6,9,10,11,12,16,17,14,15,18/E:(3,4)(5,6)/F:m/E:m/rA:30nCCCCCCCCCCCCCNNNNSHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;s7d8;d6;s6;;s8;s10d12;d11s12;s10;s12;s9s11;s1;s2;s3;s4;s5;s13;s13;s13;s16;s16;s17;s17;/rC:6.2962,.5025,0;5.7988,-.3651,0;5.7986,1.3699,0;4.7936,-.3651,0;4.7934,1.3699,0;1.736,-.0012,0;4.2858,.5024,0;2.6938,-.3125,0;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;6.7962,.5025,0;6.0494,-.7977,0;6.0493,1.8026,0;4.5449,-.7989,0;4.5447,1.8036,0;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 CHEMBL104555

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104555.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104555.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104555.sdf

Formula	C₁₃H₁₂N₄S
MW	256.32
InChIKey	DMKSLYUPVBFQGV-KHCWMJRFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
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	2.44
logP	3.9935
PSA	106.06
MR	76.6258
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.73657
PM7_Total_Energy_ev	-2680.30769
PM7_Electronic_Energy_ev	-17690.33018
PM7_Dipole_Debye	3.70553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.239
PM7_LUMO_Energy_ev	-0.365
PM7_COSMO_Area_square_ang	267.3
PM7_COSMO_Volue_cubic_ang	292.79
PM7_Electron_Affinity_ev	0.365
PM7_Ionization_Energy_ev	8.239
PM7_Energy_Gap_ev	7.874
PM7_Global_Hardness_ev	3.937
PM7_Global_Softness_ev	0.254000508001016
PM7_Chemical_Potential_ev	-4.302
PM7_Electronigativity_ev	4.302
PM7_Back_Donation_Energy_ev	-0.98425
PM7_Electrophilicity_ev	2.3504196088392177
OPENEYE_Name	5-methyl-6-phenyl-thieno[2,3-d]pyrimidine-2,4-diamine
SMILES	c1ccc(cc1)c2c(c3c(nc(nc3s2)N)N)C
Canonical_SMILES	Nc1nc(N)c2c(n1)sc(c2C)c1ccccc1
InChI	1/C13H12N4S/c1-7-9-11(14)16-13(15)17-12(9)18-10(7)8-5-3-2-4-6-8/h2-6H,1H3,(H4,14,15,16,17)/f/h14-15H2
InChI_3D	1S/C13H12N4S/c1-7-9-11(14)16-13(15)17-12(9)18-10(7)8-5-3-2-4-6-8/h2-6H,1H3,(H4,14,15,16,17)
AuxInfo	1/1/N:13,1,2,3,4,5,8,7,6,9,10,11,12,16,17,14,15,18/E:(3,4)(5,6)/F:m/E:m/rA:30nCCCCCCCCCCCCCNNNNSHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;s7d8;d6;s6;;s8;s10d12;d11s12;s10;s12;s9s11;s1;s2;s3;s4;s5;s13;s13;s13;s16;s16;s17;s17;/rC:6.2962,.5025,0;5.7988,-.3651,0;5.7986,1.3699,0;4.7936,-.3651,0;4.7934,1.3699,0;1.736,-.0012,0;4.2858,.5024,0;2.6938,-.3125,0;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;6.7962,.5025,0;6.0494,-.7977,0;6.0493,1.8026,0;4.5449,-.7989,0;4.5447,1.8036,0;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	CHEMBL104555
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104555.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104555.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104555.sdf