CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198668 (2541593)

Formula C₁₇H₁₉N₃OS

MW 313.42

InChIKey QGFRHKHLZKLFNJ-CMLSCEPHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 4.2434

PSA 86.02

MR 94.4074

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.38516

PM7_Total_Energy_ev -3375.79876

PM7_Electronic_Energy_ev -24743.15112

PM7_Dipole_Debye 4.58731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.357

PM7_LUMO_Energy_ev -0.739

PM7_COSMO_Area_square_ang 338.34

PM7_COSMO_Volue_cubic_ang 373.72

PM7_Electron_Affinity_ev 0.739

PM7_Ionization_Energy_ev 8.357

PM7_Energy_Gap_ev 7.618

PM7_Global_Hardness_ev 3.809

PM7_Global_Softness_ev 0.26253609871357314

PM7_Chemical_Potential_ev -4.548

PM7_Electronigativity_ev 4.548

PM7_Back_Donation_Energy_ev -0.95225

PM7_Electrophilicity_ev 2.7151882383827775

OPENEYE_Name 2-(~{tert}-butylamino)-6-(p-tolyl)-3~{H}-thieno[2,3-d]pyrimidin-4-one

SMILES c1cc(ccc1c2cc3c(s2)nc([nH]c3=O)NC(C)(C)C)C

Canonical_SMILES Cc1ccc(cc1)c1sc2c(c1)c(=O)[nH]c(n2)NC(C)(C)C

InChI 1/C17H19N3OS/c1-10-5-7-11(8-6-10)13-9-12-14(21)18-16(19-15(12)22-13)20-17(2,3)4/h5-9H,1-4H3,(H2,18,19,20,21)/f/h18,20H

InChI_3D 1S/C17H19N3OS/c1-10-5-7-11(8-6-10)13-9-12-14(21)18-16(19-15(12)22-13)20-17(2,3)4/h5-9H,1-4H3,(H2,18,19,20,21)

AuxInfo 1/1/N:13,14,15,16,3,4,1,2,5,8,6,7,9,11,10,12,17,19,18,20,21,22/E:(2,3,4)(5,6)(7,8)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s5;s3d4;d5s6;d7;s7;;s8;;;;s14s15s16;s10d12;s11s12;s12s17;d11;s9s10;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;s20;/rC:4.7832,1.3699,0;4.7834,-.3651,0;5.7884,1.3699,0;5.7886,-.3651,0;2.6938,-.3125,0;4.2858,.5024,0;1.736,-.0012,0;6.2962,.5025,0;3.2858,.5023,0;1.736,1.0058,0;.868,-.4978,0;0,1.0058,0;7.2962,.5025,0;-.8734,3.5032,0;-1.8704,2.5003,0;.1295,2.5062,0;-.8705,2.5032,0;.868,1.5138,0;;-.8675,1.5032,0;.8675,-1.4978,0;2.6938,1.3169,0;4.5326,1.8025,0;4.5327,-.7978,0;6.0371,1.8037,0;6.0373,-.7988,0;2.8483,-.788,0;7.2962,1.0025,0;7.2962,.0025,0;7.7962,.5026,0;-1.3734,3.5018,0;-.3734,3.5047,0;-.8749,4.0032,0;-1.8719,3.0003,0;-1.869,2.0003,0;-2.3704,2.4988,0;.1281,3.0062,0;.131,2.0062,0;.6295,2.5077,0;-.4327,-.2506,0;-1.2998,1.252,0;

Duplicates CHEMBL5198668

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198668.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198668.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198668.sdf

Formula	C₁₇H₁₉N₃OS
MW	313.42
InChIKey	QGFRHKHLZKLFNJ-CMLSCEPHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	4.2434
PSA	86.02
MR	94.4074
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.38516
PM7_Total_Energy_ev	-3375.79876
PM7_Electronic_Energy_ev	-24743.15112
PM7_Dipole_Debye	4.58731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.357
PM7_LUMO_Energy_ev	-0.739
PM7_COSMO_Area_square_ang	338.34
PM7_COSMO_Volue_cubic_ang	373.72
PM7_Electron_Affinity_ev	0.739
PM7_Ionization_Energy_ev	8.357
PM7_Energy_Gap_ev	7.618
PM7_Global_Hardness_ev	3.809
PM7_Global_Softness_ev	0.26253609871357314
PM7_Chemical_Potential_ev	-4.548
PM7_Electronigativity_ev	4.548
PM7_Back_Donation_Energy_ev	-0.95225
PM7_Electrophilicity_ev	2.7151882383827775
OPENEYE_Name	2-(~{tert}-butylamino)-6-(p-tolyl)-3~{H}-thieno[2,3-d]pyrimidin-4-one
SMILES	c1cc(ccc1c2cc3c(s2)nc([nH]c3=O)NC(C)(C)C)C
Canonical_SMILES	Cc1ccc(cc1)c1sc2c(c1)c(=O)[nH]c(n2)NC(C)(C)C
InChI	1/C17H19N3OS/c1-10-5-7-11(8-6-10)13-9-12-14(21)18-16(19-15(12)22-13)20-17(2,3)4/h5-9H,1-4H3,(H2,18,19,20,21)/f/h18,20H
InChI_3D	1S/C17H19N3OS/c1-10-5-7-11(8-6-10)13-9-12-14(21)18-16(19-15(12)22-13)20-17(2,3)4/h5-9H,1-4H3,(H2,18,19,20,21)
AuxInfo	1/1/N:13,14,15,16,3,4,1,2,5,8,6,7,9,11,10,12,17,19,18,20,21,22/E:(2,3,4)(5,6)(7,8)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s5;s3d4;d5s6;d7;s7;;s8;;;;s14s15s16;s10d12;s11s12;s12s17;d11;s9s10;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;s20;/rC:4.7832,1.3699,0;4.7834,-.3651,0;5.7884,1.3699,0;5.7886,-.3651,0;2.6938,-.3125,0;4.2858,.5024,0;1.736,-.0012,0;6.2962,.5025,0;3.2858,.5023,0;1.736,1.0058,0;.868,-.4978,0;0,1.0058,0;7.2962,.5025,0;-.8734,3.5032,0;-1.8704,2.5003,0;.1295,2.5062,0;-.8705,2.5032,0;.868,1.5138,0;;-.8675,1.5032,0;.8675,-1.4978,0;2.6938,1.3169,0;4.5326,1.8025,0;4.5327,-.7978,0;6.0371,1.8037,0;6.0373,-.7988,0;2.8483,-.788,0;7.2962,1.0025,0;7.2962,.0025,0;7.7962,.5026,0;-1.3734,3.5018,0;-.3734,3.5047,0;-.8749,4.0032,0;-1.8719,3.0003,0;-1.869,2.0003,0;-2.3704,2.4988,0;.1281,3.0062,0;.131,2.0062,0;.6295,2.5077,0;-.4327,-.2506,0;-1.2998,1.252,0;
Duplicates	CHEMBL5198668
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198668.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198668.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198668.sdf