CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196716_m2_t1 (2539532)

Formula C₁₇H₁₆N₆OS

MW 352.41

InChIKey MGIQETZOZGLEPV-CMLSCEPHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 3.146

PSA 116.73

MR 99.0834

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.24454

PM7_Total_Energy_ev -3891.76626

PM7_Electronic_Energy_ev -30383.9158

PM7_Dipole_Debye 5.13944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.173

PM7_LUMO_Energy_ev -0.737

PM7_COSMO_Area_square_ang 345.2

PM7_COSMO_Volue_cubic_ang 392.6

PM7_Electron_Affinity_ev 0.737

PM7_Ionization_Energy_ev 8.173

PM7_Energy_Gap_ev 7.436

PM7_Global_Hardness_ev 3.718

PM7_Global_Softness_ev 0.2689618074233459

PM7_Chemical_Potential_ev -4.455

PM7_Electronigativity_ev 4.455

PM7_Back_Donation_Energy_ev -0.9295

PM7_Electrophilicity_ev 2.6690458579881655

OPENEYE_Name 2-[6-(cyclopentylamino)-7~{H}-purin-2-yl]-1,2-benzothiazol-3-one

SMILES c1ccc2c(c1)c(=O)n(s2)c3nc4c(c(n3)NC5CCCC5)[nH]cn4

Canonical_SMILES O=c1c2ccccc2sn1c1nc(NC2CCCC2)c2c(n1)nc[nH]2

InChI 1/C17H16N6OS/c24-16-11-7-3-4-8-12(11)25-23(16)17-21-14-13(18-9-19-14)15(22-17)20-10-5-1-2-6-10/h3-4,7-10H,1-2,5-6H2,(H2,18,19,20,21,22)/f/h18,20H

InChI_3D 1S/C17H16N6OS/c24-16-11-7-3-4-8-12(11)25-23(16)17-21-14-13(18-9-19-14)15(22-17)20-10-5-1-2-6-10/h3-4,7-10H,1-2,5-6H2,(H2,18,19,20,21,22)

AuxInfo 1/1/N:13,14,1,2,15,16,3,4,5,17,6,8,7,9,10,12,11,18,21,23,19,20,22,24,25/E:(1,2)(5,6)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;;d4s6;d7;s7;;s6;;s13;s13;s14;s15s16;s5s7;s9d11;d10s11;d5s9;s11s12;s10s17;d12;s8s22;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s23;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;7.3809,-.7099,0;1.736,-.0013,0;6.2921,.5026,0;1.736,1.0058,0;5.7874,-.3689,0;5.7955,1.3771,0;4.2858,.5023,0;2.6938,-.3126,0;6.2347,5.1589,0;5.2556,5.3701,0;6.3387,4.1629,0;4.7524,4.5007,0;5.4237,3.7592,0;7.2768,.2917,0;4.7874,-.3636,0;4.7899,1.3726,0;6.4602,-1.1183,0;3.2858,.5022,0;6.2967,2.2425,0;3.0028,-1.2637,0;2.6938,1.3168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;7.8135,-.9604,0;6.2881,5.656,0;6.7347,5.1581,0;4.7992,5.5742,0;5.4112,5.8452,0;6.8279,4.266,0;6.492,3.687,0;4.4184,4.1287,0;4.3479,4.7945,0;5.0194,3.465,0;7.6489,.6258,0;6.7967,2.2418,0;

Duplicates CHEMBL5196716_m2_t1;CHEMBL5222130_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196716_m2_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196716_m2_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196716_m2_t1.sdf

Formula	C₁₇H₁₆N₆OS
MW	352.41
InChIKey	MGIQETZOZGLEPV-CMLSCEPHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	3.146
PSA	116.73
MR	99.0834
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.24454
PM7_Total_Energy_ev	-3891.76626
PM7_Electronic_Energy_ev	-30383.9158
PM7_Dipole_Debye	5.13944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.173
PM7_LUMO_Energy_ev	-0.737
PM7_COSMO_Area_square_ang	345.2
PM7_COSMO_Volue_cubic_ang	392.6
PM7_Electron_Affinity_ev	0.737
PM7_Ionization_Energy_ev	8.173
PM7_Energy_Gap_ev	7.436
PM7_Global_Hardness_ev	3.718
PM7_Global_Softness_ev	0.2689618074233459
PM7_Chemical_Potential_ev	-4.455
PM7_Electronigativity_ev	4.455
PM7_Back_Donation_Energy_ev	-0.9295
PM7_Electrophilicity_ev	2.6690458579881655
OPENEYE_Name	2-[6-(cyclopentylamino)-7~{H}-purin-2-yl]-1,2-benzothiazol-3-one
SMILES	c1ccc2c(c1)c(=O)n(s2)c3nc4c(c(n3)NC5CCCC5)[nH]cn4
Canonical_SMILES	O=c1c2ccccc2sn1c1nc(NC2CCCC2)c2c(n1)nc[nH]2
InChI	1/C17H16N6OS/c24-16-11-7-3-4-8-12(11)25-23(16)17-21-14-13(18-9-19-14)15(22-17)20-10-5-1-2-6-10/h3-4,7-10H,1-2,5-6H2,(H2,18,19,20,21,22)/f/h18,20H
InChI_3D	1S/C17H16N6OS/c24-16-11-7-3-4-8-12(11)25-23(16)17-21-14-13(18-9-19-14)15(22-17)20-10-5-1-2-6-10/h3-4,7-10H,1-2,5-6H2,(H2,18,19,20,21,22)
AuxInfo	1/1/N:13,14,1,2,15,16,3,4,5,17,6,8,7,9,10,12,11,18,21,23,19,20,22,24,25/E:(1,2)(5,6)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;;d4s6;d7;s7;;s6;;s13;s13;s14;s15s16;s5s7;s9d11;d10s11;d5s9;s11s12;s10s17;d12;s8s22;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s23;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;7.3809,-.7099,0;1.736,-.0013,0;6.2921,.5026,0;1.736,1.0058,0;5.7874,-.3689,0;5.7955,1.3771,0;4.2858,.5023,0;2.6938,-.3126,0;6.2347,5.1589,0;5.2556,5.3701,0;6.3387,4.1629,0;4.7524,4.5007,0;5.4237,3.7592,0;7.2768,.2917,0;4.7874,-.3636,0;4.7899,1.3726,0;6.4602,-1.1183,0;3.2858,.5022,0;6.2967,2.2425,0;3.0028,-1.2637,0;2.6938,1.3168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;7.8135,-.9604,0;6.2881,5.656,0;6.7347,5.1581,0;4.7992,5.5742,0;5.4112,5.8452,0;6.8279,4.266,0;6.492,3.687,0;4.4184,4.1287,0;4.3479,4.7945,0;5.0194,3.465,0;7.6489,.6258,0;6.7967,2.2418,0;
Duplicates	CHEMBL5196716_m2_t1;CHEMBL5222130_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196716_m2_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196716_m2_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196716_m2_t1.sdf