CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196138 (2538890)

Formula C₁₉H₁₅ClN₆S

MW 394.88

InChIKey YJNKDMJBFHJGJJ-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 6.0501

PSA 116.99

MR 111.642

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.1577

PM7_Total_Energy_ev -4095.34011

PM7_Electronic_Energy_ev -31896.83375

PM7_Dipole_Debye 3.64123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.836

PM7_LUMO_Energy_ev -0.889

PM7_COSMO_Area_square_ang 390.86

PM7_COSMO_Volue_cubic_ang 441.43

PM7_Electron_Affinity_ev 0.889

PM7_Ionization_Energy_ev 7.836

PM7_Energy_Gap_ev 6.947

PM7_Global_Hardness_ev 3.4735

PM7_Global_Softness_ev 0.2878940549877645

PM7_Chemical_Potential_ev -4.3625

PM7_Electronigativity_ev 4.3625

PM7_Back_Donation_Energy_ev -0.868375

PM7_Electrophilicity_ev 2.7395143587159927

OPENEYE_Name ~{N}4-(4-aminophenyl)-5-chloro-~{N}2-[5-(3-thienyl)-2-pyridyl]pyrimidine-2,4-diamine

SMILES c1cc(ncc1c2ccsc2)Nc3ncc(c(n3)Nc4ccc(cc4)N)Cl

Canonical_SMILES Nc1ccc(cc1)Nc1nc(ncc1Cl)Nc1ccc(cn1)c1cscc1

InChI 1/C19H15ClN6S/c20-16-10-23-19(26-18(16)24-15-4-2-14(21)3-5-15)25-17-6-1-12(9-22-17)13-7-8-27-11-13/h1-11H,21H2,(H2,22,23,24,25,26)/f/h24-25H

InChI_3D 1S/C19H15ClN6S/c20-16-10-23-19(26-18(16)24-15-4-2-14(21)3-5-15)25-17-6-1-12(9-22-17)13-7-8-27-11-13/h1-11H,21H2,(H2,22,23,24,25,26)

AuxInfo 1/1/N:1,2,3,4,5,6,7,10,8,9,11,12,13,14,15,16,17,18,19,27,23,20,21,24,25,22,26/E:(2,3)(4,5)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNNNNSClHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;d7;;s1d8;s7d11s12;s2d3;s4d5;d9;s6;s16;;s8d17;s9d19;d18s19;s14;s15s18;s17s19;s10s11;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s25;/rC:;-4.3333,4.5105,0;-6.0683,4.5104,0;-4.3333,3.5053,0;-6.0683,3.5052,0;-.8675,.4975,0;2.6478,.4034,0;.8675,1.5027,0;-3.4669,-.0048,0;3.3148,-.3416,0;1.8348,-1.0001,0;.8675,.4975,0;1.7328,-.0038,0;-5.2009,5.008,0;-5.2007,2.9976,0;-4.3373,.4977,0;-.8675,1.5027,0;-4.3346,1.4976,0;-2.5995,1.4976,0;0,2.0104,0;-2.5937,.4926,0;-3.47,2.0001,0;-5.2009,6.008,0;-5.2007,1.9976,0;-1.735,2.0001,0;2.8173,-1.2096,0;-5.204,-.0012,0;0,-.5,0;-3.9007,4.7612,0;-6.501,4.761,0;-3.8995,3.2566,0;-6.502,3.2565,0;-1.3001,.2469,0;2.7525,.8923,0;1.3012,1.7514,0;-3.4683,-.5048,0;3.812,-.2893,0;1.4627,-1.3341,0;-5.6339,6.258,0;-4.7679,6.258,0;-5.6337,1.7476,0;-1.7365,2.5001,0;

Duplicates CHEMBL5196138

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196138.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196138.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196138.sdf

Formula	C₁₉H₁₅ClN₆S
MW	394.88
InChIKey	YJNKDMJBFHJGJJ-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	6.0501
PSA	116.99
MR	111.642
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.1577
PM7_Total_Energy_ev	-4095.34011
PM7_Electronic_Energy_ev	-31896.83375
PM7_Dipole_Debye	3.64123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.836
PM7_LUMO_Energy_ev	-0.889
PM7_COSMO_Area_square_ang	390.86
PM7_COSMO_Volue_cubic_ang	441.43
PM7_Electron_Affinity_ev	0.889
PM7_Ionization_Energy_ev	7.836
PM7_Energy_Gap_ev	6.947
PM7_Global_Hardness_ev	3.4735
PM7_Global_Softness_ev	0.2878940549877645
PM7_Chemical_Potential_ev	-4.3625
PM7_Electronigativity_ev	4.3625
PM7_Back_Donation_Energy_ev	-0.868375
PM7_Electrophilicity_ev	2.7395143587159927
OPENEYE_Name	~{N}4-(4-aminophenyl)-5-chloro-~{N}2-[5-(3-thienyl)-2-pyridyl]pyrimidine-2,4-diamine
SMILES	c1cc(ncc1c2ccsc2)Nc3ncc(c(n3)Nc4ccc(cc4)N)Cl
Canonical_SMILES	Nc1ccc(cc1)Nc1nc(ncc1Cl)Nc1ccc(cn1)c1cscc1
InChI	1/C19H15ClN6S/c20-16-10-23-19(26-18(16)24-15-4-2-14(21)3-5-15)25-17-6-1-12(9-22-17)13-7-8-27-11-13/h1-11H,21H2,(H2,22,23,24,25,26)/f/h24-25H
InChI_3D	1S/C19H15ClN6S/c20-16-10-23-19(26-18(16)24-15-4-2-14(21)3-5-15)25-17-6-1-12(9-22-17)13-7-8-27-11-13/h1-11H,21H2,(H2,22,23,24,25,26)
AuxInfo	1/1/N:1,2,3,4,5,6,7,10,8,9,11,12,13,14,15,16,17,18,19,27,23,20,21,24,25,22,26/E:(2,3)(4,5)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNNNNSClHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;d7;;s1d8;s7d11s12;s2d3;s4d5;d9;s6;s16;;s8d17;s9d19;d18s19;s14;s15s18;s17s19;s10s11;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s25;/rC:;-4.3333,4.5105,0;-6.0683,4.5104,0;-4.3333,3.5053,0;-6.0683,3.5052,0;-.8675,.4975,0;2.6478,.4034,0;.8675,1.5027,0;-3.4669,-.0048,0;3.3148,-.3416,0;1.8348,-1.0001,0;.8675,.4975,0;1.7328,-.0038,0;-5.2009,5.008,0;-5.2007,2.9976,0;-4.3373,.4977,0;-.8675,1.5027,0;-4.3346,1.4976,0;-2.5995,1.4976,0;0,2.0104,0;-2.5937,.4926,0;-3.47,2.0001,0;-5.2009,6.008,0;-5.2007,1.9976,0;-1.735,2.0001,0;2.8173,-1.2096,0;-5.204,-.0012,0;0,-.5,0;-3.9007,4.7612,0;-6.501,4.761,0;-3.8995,3.2566,0;-6.502,3.2565,0;-1.3001,.2469,0;2.7525,.8923,0;1.3012,1.7514,0;-3.4683,-.5048,0;3.812,-.2893,0;1.4627,-1.3341,0;-5.6339,6.258,0;-4.7679,6.258,0;-5.6337,1.7476,0;-1.7365,2.5001,0;
Duplicates	CHEMBL5196138
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196138.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196138.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196138.sdf