CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188037 (2529977)

Formula C₁₉H₁₈N₆OS

MW 378.45

InChIKey NOUWULVTAWEVHA-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 3.9663

PSA 112.55

MR 113.814

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.28636

PM7_Total_Energy_ev -4163.60662

PM7_Electronic_Energy_ev -32254.88176

PM7_Dipole_Debye 1.77093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.025

PM7_LUMO_Energy_ev -0.963

PM7_COSMO_Area_square_ang 384.74

PM7_COSMO_Volue_cubic_ang 425.15

PM7_Electron_Affinity_ev 0.963

PM7_Ionization_Energy_ev 8.025

PM7_Energy_Gap_ev 7.062

PM7_Global_Hardness_ev 3.531

PM7_Global_Softness_ev 0.2832058906825262

PM7_Chemical_Potential_ev -4.494

PM7_Electronigativity_ev 4.494

PM7_Back_Donation_Energy_ev -0.88275

PM7_Electrophilicity_ev 2.859818181818182

OPENEYE_Name 2-(2-furyl)-5-(4-phenylpiperazin-1-yl)thiazolo[5,4-d]pyrimidin-7-amine

SMILES c1ccc(cc1)N2CCN(CC2)c3nc(c4c(n3)sc(n4)c5ccco5)N

Canonical_SMILES Nc1nc(nc2c1nc(s2)c1ccco1)N1CCN(CC1)c1ccccc1

InChI 1/C19H18N6OS/c20-16-15-18(27-17(21-15)14-7-4-12-26-14)23-19(22-16)25-10-8-24(9-11-25)13-5-2-1-3-6-13/h1-7,12H,8-11H2,(H2,20,22,23)/f/h20H2

InChI_3D 1S/C19H18N6OS/c20-16-15-18(27-17(21-15)14-7-4-12-26-14)23-19(22-16)25-10-8-24(9-11-25)13-5-2-1-3-6-13/h1-7,12H,8-11H2,(H2,20,22,23)

AuxInfo 1/1/N:1,2,3,4,5,6,7,16,17,18,19,8,10,11,9,12,14,13,15,25,20,21,22,23,24,26,27/E:(2,3)(5,6)(8,9)(10,11)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;;d5s6;d7;d9;s9;s11;;;;s16;s17;s9d14;s12d15;d13s15;s10s16s17;s15s18s19;s12;s8s11;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s25;s25;/rC:-5.2229,4.0007,0;-4.3598,4.5058,0;-5.2228,3.0007,0;5.8282,1.004,0;-3.4877,4.0057,0;-4.3508,2.5006,0;4.8753,1.3121,0;5.8271,.0041,0;1.736,-.0012,0;-3.4788,3.0006,0;4.2858,.5024,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;0,1.0058,0;-1.7482,3.0081,0;-2.6112,1.5032,0;-.8763,2.5082,0;-1.7392,1.0032,0;2.6938,-.3125,0;;.868,1.5138,0;-2.6113,2.5032,0;-.8675,1.5032,0;.8675,-1.4978,0;4.8772,-.3097,0;2.6938,1.3169,0;-5.6566,4.2494,0;-4.362,5.0058,0;-5.6554,2.75,0;6.2327,1.2979,0;-3.0562,4.2583,0;-4.3508,2.0006,0;4.7207,1.7876,0;6.2321,-.2891,0;-2.0714,3.3896,0;-1.4283,3.3924,0;-2.7812,1.033,0;-3.1037,1.5895,0;-.7076,2.9788,0;-.3833,2.4247,0;-1.4182,.6199,0;-2.0602,.6199,0;1.3004,-1.748,0;.4343,-1.7476,0;

Duplicates CHEMBL5188037

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188037.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188037.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188037.sdf

Formula	C₁₉H₁₈N₆OS
MW	378.45
InChIKey	NOUWULVTAWEVHA-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	3.9663
PSA	112.55
MR	113.814
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.28636
PM7_Total_Energy_ev	-4163.60662
PM7_Electronic_Energy_ev	-32254.88176
PM7_Dipole_Debye	1.77093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.025
PM7_LUMO_Energy_ev	-0.963
PM7_COSMO_Area_square_ang	384.74
PM7_COSMO_Volue_cubic_ang	425.15
PM7_Electron_Affinity_ev	0.963
PM7_Ionization_Energy_ev	8.025
PM7_Energy_Gap_ev	7.062
PM7_Global_Hardness_ev	3.531
PM7_Global_Softness_ev	0.2832058906825262
PM7_Chemical_Potential_ev	-4.494
PM7_Electronigativity_ev	4.494
PM7_Back_Donation_Energy_ev	-0.88275
PM7_Electrophilicity_ev	2.859818181818182
OPENEYE_Name	2-(2-furyl)-5-(4-phenylpiperazin-1-yl)thiazolo[5,4-d]pyrimidin-7-amine
SMILES	c1ccc(cc1)N2CCN(CC2)c3nc(c4c(n3)sc(n4)c5ccco5)N
Canonical_SMILES	Nc1nc(nc2c1nc(s2)c1ccco1)N1CCN(CC1)c1ccccc1
InChI	1/C19H18N6OS/c20-16-15-18(27-17(21-15)14-7-4-12-26-14)23-19(22-16)25-10-8-24(9-11-25)13-5-2-1-3-6-13/h1-7,12H,8-11H2,(H2,20,22,23)/f/h20H2
InChI_3D	1S/C19H18N6OS/c20-16-15-18(27-17(21-15)14-7-4-12-26-14)23-19(22-16)25-10-8-24(9-11-25)13-5-2-1-3-6-13/h1-7,12H,8-11H2,(H2,20,22,23)
AuxInfo	1/1/N:1,2,3,4,5,6,7,16,17,18,19,8,10,11,9,12,14,13,15,25,20,21,22,23,24,26,27/E:(2,3)(5,6)(8,9)(10,11)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;;d5s6;d7;d9;s9;s11;;;;s16;s17;s9d14;s12d15;d13s15;s10s16s17;s15s18s19;s12;s8s11;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s25;s25;/rC:-5.2229,4.0007,0;-4.3598,4.5058,0;-5.2228,3.0007,0;5.8282,1.004,0;-3.4877,4.0057,0;-4.3508,2.5006,0;4.8753,1.3121,0;5.8271,.0041,0;1.736,-.0012,0;-3.4788,3.0006,0;4.2858,.5024,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;0,1.0058,0;-1.7482,3.0081,0;-2.6112,1.5032,0;-.8763,2.5082,0;-1.7392,1.0032,0;2.6938,-.3125,0;;.868,1.5138,0;-2.6113,2.5032,0;-.8675,1.5032,0;.8675,-1.4978,0;4.8772,-.3097,0;2.6938,1.3169,0;-5.6566,4.2494,0;-4.362,5.0058,0;-5.6554,2.75,0;6.2327,1.2979,0;-3.0562,4.2583,0;-4.3508,2.0006,0;4.7207,1.7876,0;6.2321,-.2891,0;-2.0714,3.3896,0;-1.4283,3.3924,0;-2.7812,1.033,0;-3.1037,1.5895,0;-.7076,2.9788,0;-.3833,2.4247,0;-1.4182,.6199,0;-2.0602,.6199,0;1.3004,-1.748,0;.4343,-1.7476,0;
Duplicates	CHEMBL5188037
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188037.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188037.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188037.sdf