CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195250 (2537945)

Formula C₁₅H₁₅FN₄OS

MW 318.37

InChIKey OYEXDYGBRBUKOP-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 3.4691

PSA 98.91

MR 87.1944

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.07704

PM7_Total_Energy_ev -3727.20572

PM7_Electronic_Energy_ev -25232.11361

PM7_Dipole_Debye 4.74706

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.795

PM7_LUMO_Energy_ev -1.475

PM7_COSMO_Area_square_ang 323.83

PM7_COSMO_Volue_cubic_ang 358.58

PM7_Electron_Affinity_ev 1.475

PM7_Ionization_Energy_ev 8.795

PM7_Energy_Gap_ev 7.32

PM7_Global_Hardness_ev 3.66

PM7_Global_Softness_ev 0.273224043715847

PM7_Chemical_Potential_ev -5.135

PM7_Electronigativity_ev 5.135

PM7_Back_Donation_Energy_ev -0.915

PM7_Electrophilicity_ev 3.602216530054645

OPENEYE_Name 5-(~{tert}-butylamino)-2-(4-fluorophenyl)-6~{H}-thiazolo[4,5-d]pyrimidin-7-one

SMILES c1cc(ccc1c2nc3c(s2)c(=O)[nH]c(n3)NC(C)(C)C)F

Canonical_SMILES Fc1ccc(cc1)c1nc2c(s1)c(=O)[nH]c(n2)NC(C)(C)C

InChI 1/C15H15FN4OS/c1-15(2,3)20-14-18-11-10(12(21)19-14)22-13(17-11)8-4-6-9(16)7-5-8/h4-7H,1-3H3,(H2,18,19,20,21)/f/h19-20H

InChI_3D 1S/C15H15FN4OS/c1-15(2,3)20-14-18-11-10(12(21)19-14)22-13(17-11)8-4-6-9(16)7-5-8/h4-7H,1-3H3,(H2,18,19,20,21)

AuxInfo 1/1/N:12,13,14,1,2,3,4,5,6,7,8,10,9,11,15,21,16,17,18,19,20,22/E:(1,2,3)(4,5)(6,7)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNNNNOFSHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s5;s7;;;;;s12s13s14;s8d9;s8d11;s10s11;s11s15;d10;s6;s7s9;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s18;s19;/rC:4.7832,1.3699,0;4.7834,-.3651,0;5.7884,1.3699,0;5.7886,-.3651,0;4.2858,.5024,0;6.2962,.5025,0;1.736,1.0058,0;1.736,-.0012,0;3.2858,.5023,0;.868,1.5138,0;;-.8624,-2.5012,0;-1.8639,-1.5027,0;.1361,-1.4998,0;-.8639,-1.5013,0;2.6938,-.3125,0;.868,-.4978,0;0,1.0058,0;-.8653,-.5013,0;.868,2.5138,0;7.2962,.5025,0;2.6938,1.3169,0;4.5326,1.8025,0;4.5327,-.7978,0;6.0371,1.8037,0;6.0373,-.7988,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-.8617,-3.0012,0;-1.8631,-2.0027,0;-1.8646,-1.0027,0;-2.3639,-1.5034,0;.1354,-.9998,0;.6361,-1.4991,0;.1369,-1.9998,0;-.4337,1.2545,0;-1.2987,-.2519,0;

Duplicates CHEMBL5195250

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195250.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195250.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195250.sdf

Formula	C₁₅H₁₅FN₄OS
MW	318.37
InChIKey	OYEXDYGBRBUKOP-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	3.4691
PSA	98.91
MR	87.1944
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.07704
PM7_Total_Energy_ev	-3727.20572
PM7_Electronic_Energy_ev	-25232.11361
PM7_Dipole_Debye	4.74706
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.795
PM7_LUMO_Energy_ev	-1.475
PM7_COSMO_Area_square_ang	323.83
PM7_COSMO_Volue_cubic_ang	358.58
PM7_Electron_Affinity_ev	1.475
PM7_Ionization_Energy_ev	8.795
PM7_Energy_Gap_ev	7.32
PM7_Global_Hardness_ev	3.66
PM7_Global_Softness_ev	0.273224043715847
PM7_Chemical_Potential_ev	-5.135
PM7_Electronigativity_ev	5.135
PM7_Back_Donation_Energy_ev	-0.915
PM7_Electrophilicity_ev	3.602216530054645
OPENEYE_Name	5-(~{tert}-butylamino)-2-(4-fluorophenyl)-6~{H}-thiazolo[4,5-d]pyrimidin-7-one
SMILES	c1cc(ccc1c2nc3c(s2)c(=O)[nH]c(n3)NC(C)(C)C)F
Canonical_SMILES	Fc1ccc(cc1)c1nc2c(s1)c(=O)[nH]c(n2)NC(C)(C)C
InChI	1/C15H15FN4OS/c1-15(2,3)20-14-18-11-10(12(21)19-14)22-13(17-11)8-4-6-9(16)7-5-8/h4-7H,1-3H3,(H2,18,19,20,21)/f/h19-20H
InChI_3D	1S/C15H15FN4OS/c1-15(2,3)20-14-18-11-10(12(21)19-14)22-13(17-11)8-4-6-9(16)7-5-8/h4-7H,1-3H3,(H2,18,19,20,21)
AuxInfo	1/1/N:12,13,14,1,2,3,4,5,6,7,8,10,9,11,15,21,16,17,18,19,20,22/E:(1,2,3)(4,5)(6,7)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNNNNOFSHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s5;s7;;;;;s12s13s14;s8d9;s8d11;s10s11;s11s15;d10;s6;s7s9;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s18;s19;/rC:4.7832,1.3699,0;4.7834,-.3651,0;5.7884,1.3699,0;5.7886,-.3651,0;4.2858,.5024,0;6.2962,.5025,0;1.736,1.0058,0;1.736,-.0012,0;3.2858,.5023,0;.868,1.5138,0;;-.8624,-2.5012,0;-1.8639,-1.5027,0;.1361,-1.4998,0;-.8639,-1.5013,0;2.6938,-.3125,0;.868,-.4978,0;0,1.0058,0;-.8653,-.5013,0;.868,2.5138,0;7.2962,.5025,0;2.6938,1.3169,0;4.5326,1.8025,0;4.5327,-.7978,0;6.0371,1.8037,0;6.0373,-.7988,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-.8617,-3.0012,0;-1.8631,-2.0027,0;-1.8646,-1.0027,0;-2.3639,-1.5034,0;.1354,-.9998,0;.6361,-1.4991,0;.1369,-1.9998,0;-.4337,1.2545,0;-1.2987,-.2519,0;
Duplicates	CHEMBL5195250
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195250.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195250.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195250.sdf