CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186287 (2528126)

Formula C₁₆H₁₈N₄OS

MW 314.4

InChIKey DTALONKETWQOGQ-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 42

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 3.77

logP 3.6384

PSA 98.91

MR 92.2024

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.86631

PM7_Total_Energy_ev -3425.1599

PM7_Electronic_Energy_ev -24929.84033

PM7_Dipole_Debye 2.66999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.615

PM7_LUMO_Energy_ev -1.243

PM7_COSMO_Area_square_ang 335.24

PM7_COSMO_Volue_cubic_ang 367.81

PM7_Electron_Affinity_ev 1.243

PM7_Ionization_Energy_ev 8.615

PM7_Energy_Gap_ev 7.372

PM7_Global_Hardness_ev 3.686

PM7_Global_Softness_ev 0.27129679869777534

PM7_Chemical_Potential_ev -4.929

PM7_Electronigativity_ev 4.929

PM7_Back_Donation_Energy_ev -0.9215

PM7_Electrophilicity_ev 3.2955834237655997

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

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

Canonical_SMILES Cc1ccc(cc1)c1nc2c(s1)c(=O)[nH]c(n2)NC(C)(C)C

InChI 1/C16H18N4OS/c1-9-5-7-10(8-6-9)14-17-12-11(22-14)13(21)19-15(18-12)20-16(2,3)4/h5-8H,1-4H3,(H2,18,19,20,21)/f/h19-20H

InChI_3D 1S/C16H18N4OS/c1-9-5-7-10(8-6-9)14-17-12-11(22-14)13(21)19-15(18-12)20-16(2,3)4/h5-8H,1-4H3,(H2,18,19,20,21)

AuxInfo 1/1/N:12,13,14,15,3,4,1,2,6,5,7,8,10,9,11,16,17,18,19,20,21,22/E:(2,3,4)(5,6)(7,8)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s5;s7;;s6;;;;s13s14s15;s8d9;s8d11;s10s11;s11s16;d10;s7s9;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s19;s20;/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;;7.2962,.5025,0;-.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;2.6938,1.3169,0;4.5326,1.8025,0;4.5327,-.7978,0;6.0371,1.8037,0;6.0373,-.7988,0;7.2962,1.0025,0;7.2962,.0025,0;7.7962,.5026,0;-.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 CHEMBL5186287

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186287.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186287.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186287.sdf

Formula	C₁₆H₁₈N₄OS
MW	314.4
InChIKey	DTALONKETWQOGQ-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	42
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	3.77
logP	3.6384
PSA	98.91
MR	92.2024
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.86631
PM7_Total_Energy_ev	-3425.1599
PM7_Electronic_Energy_ev	-24929.84033
PM7_Dipole_Debye	2.66999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.615
PM7_LUMO_Energy_ev	-1.243
PM7_COSMO_Area_square_ang	335.24
PM7_COSMO_Volue_cubic_ang	367.81
PM7_Electron_Affinity_ev	1.243
PM7_Ionization_Energy_ev	8.615
PM7_Energy_Gap_ev	7.372
PM7_Global_Hardness_ev	3.686
PM7_Global_Softness_ev	0.27129679869777534
PM7_Chemical_Potential_ev	-4.929
PM7_Electronigativity_ev	4.929
PM7_Back_Donation_Energy_ev	-0.9215
PM7_Electrophilicity_ev	3.2955834237655997
OPENEYE_Name	5-(~{tert}-butylamino)-2-(p-tolyl)-6~{H}-thiazolo[4,5-d]pyrimidin-7-one
SMILES	c1cc(ccc1c2nc3c(s2)c(=O)[nH]c(n3)NC(C)(C)C)C
Canonical_SMILES	Cc1ccc(cc1)c1nc2c(s1)c(=O)[nH]c(n2)NC(C)(C)C
InChI	1/C16H18N4OS/c1-9-5-7-10(8-6-9)14-17-12-11(22-14)13(21)19-15(18-12)20-16(2,3)4/h5-8H,1-4H3,(H2,18,19,20,21)/f/h19-20H
InChI_3D	1S/C16H18N4OS/c1-9-5-7-10(8-6-9)14-17-12-11(22-14)13(21)19-15(18-12)20-16(2,3)4/h5-8H,1-4H3,(H2,18,19,20,21)
AuxInfo	1/1/N:12,13,14,15,3,4,1,2,6,5,7,8,10,9,11,16,17,18,19,20,21,22/E:(2,3,4)(5,6)(7,8)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s5;s7;;s6;;;;s13s14s15;s8d9;s8d11;s10s11;s11s16;d10;s7s9;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s19;s20;/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;;7.2962,.5025,0;-.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;2.6938,1.3169,0;4.5326,1.8025,0;4.5327,-.7978,0;6.0371,1.8037,0;6.0373,-.7988,0;7.2962,1.0025,0;7.2962,.0025,0;7.7962,.5026,0;-.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	CHEMBL5186287
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186287.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186287.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186287.sdf