CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193102 (2535564)

Formula C₁₇H₁₄N₈O₃S

MW 410.41

InChIKey POKBYOVAEJFQDK-VUEOKQGPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 2.45

logP 1.1905

PSA 165.58

MR 104.663

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.54467

PM7_Total_Energy_ev -4827.07268

PM7_Electronic_Energy_ev -40066.76338

PM7_Dipole_Debye 4.87323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.215

PM7_LUMO_Energy_ev -1.438

PM7_COSMO_Area_square_ang 362.38

PM7_COSMO_Volue_cubic_ang 442.25

PM7_Electron_Affinity_ev 1.438

PM7_Ionization_Energy_ev 9.215

PM7_Energy_Gap_ev 7.777

PM7_Global_Hardness_ev 3.8885

PM7_Global_Softness_ev 0.25716857400025717

PM7_Chemical_Potential_ev -5.3265

PM7_Electronigativity_ev 5.3265

PM7_Back_Donation_Energy_ev -0.972125

PM7_Electrophilicity_ev 3.648142246367494

OPENEYE_Name 8-(1~{H}-benzimidazol-2-ylsulfanyl)-3-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione

SMILES c1ccc2c(c1)nc([nH]2)Sc3nc4c(n3Cc5nnc(o5)C)c(=O)[nH]c(=O)n4C

Canonical_SMILES Cc1nnc(o1)Cn1c(Sc2nc3c([nH]2)cccc3)nc2c1c(=O)[nH]c(=O)n2C

InChI 1/C17H14N8O3S/c1-8-22-23-11(28-8)7-25-12-13(24(2)16(27)21-14(12)26)20-17(25)29-15-18-9-5-3-4-6-10(9)19-15/h3-6H,7H2,1-2H3,(H,18,19)(H,21,26,27)/f/h18,21H

InChI_3D 1S/C17H14N8O3S/c1-8-22-23-11(28-8)7-25-12-13(24(2)16(27)21-14(12)26)20-17(25)29-15-18-9-5-3-4-6-10(9)19-15/h3-6H,7H2,1-2H3,(H,18,19)(H,21,26,27)

AuxInfo 1/1/N:15,16,1,2,3,4,17,9,5,6,10,7,8,13,11,14,12,18,22,19,24,20,21,25,23,26,27,28,29/E:(3,4)(5,6)(9,10)(18,19)/F:15,16,2,1,4,3,17,9,6,5,10,7,8,13,11,14,12,22,18,19,24,20,21,25,23,26,27,28,29/rA:43nCCCCCCCCCCCCCCCCCNNNNNNNNOOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;;;s7;;s9;;s10;s5d11;s8d12;d9;d10s20;s6s11;s7s12s17;s13s14;s8s14s16;d13;d14;s9s10;s11s12;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s17;s17;s22;s24;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;5.9968,2.4587,0;5.1246,2.9622,0;8.5279,-.8232,0;7.1254,-.0126,0;3.2858,.5022,0;4.7857,1.3683,0;6.8706,2.9564,0;5.9937,4.465,0;9.5056,-1.0329,0;4.2628,4.4627,0;6.4563,.7305,0;2.6938,-.3126,0;4.3761,2.2884,0;7.7816,-1.4912,0;6.9145,-.9901,0;2.6938,1.3168,0;5.7872,1.4737,0;6.8648,3.9621,0;5.1285,3.9622,0;7.7367,2.4564,0;5.9923,5.465,0;8.12,.0949,0;4.2858,.5023,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;9.6105,-.544,0;9.4008,-1.5218,0;9.9945,-1.1377,0;4.0126,4.0299,0;4.513,4.8956,0;3.8299,4.713,0;6.0847,.396,0;6.8279,1.0651,0;2.8483,1.7923,0;7.2971,4.2134,0;

Duplicates CHEMBL5193102

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193102.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193102.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193102.sdf

Formula	C₁₇H₁₄N₈O₃S
MW	410.41
InChIKey	POKBYOVAEJFQDK-VUEOKQGPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	2.45
logP	1.1905
PSA	165.58
MR	104.663
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.54467
PM7_Total_Energy_ev	-4827.07268
PM7_Electronic_Energy_ev	-40066.76338
PM7_Dipole_Debye	4.87323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.215
PM7_LUMO_Energy_ev	-1.438
PM7_COSMO_Area_square_ang	362.38
PM7_COSMO_Volue_cubic_ang	442.25
PM7_Electron_Affinity_ev	1.438
PM7_Ionization_Energy_ev	9.215
PM7_Energy_Gap_ev	7.777
PM7_Global_Hardness_ev	3.8885
PM7_Global_Softness_ev	0.25716857400025717
PM7_Chemical_Potential_ev	-5.3265
PM7_Electronigativity_ev	5.3265
PM7_Back_Donation_Energy_ev	-0.972125
PM7_Electrophilicity_ev	3.648142246367494
OPENEYE_Name	8-(1~{H}-benzimidazol-2-ylsulfanyl)-3-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione
SMILES	c1ccc2c(c1)nc([nH]2)Sc3nc4c(n3Cc5nnc(o5)C)c(=O)[nH]c(=O)n4C
Canonical_SMILES	Cc1nnc(o1)Cn1c(Sc2nc3c([nH]2)cccc3)nc2c1c(=O)[nH]c(=O)n2C
InChI	1/C17H14N8O3S/c1-8-22-23-11(28-8)7-25-12-13(24(2)16(27)21-14(12)26)20-17(25)29-15-18-9-5-3-4-6-10(9)19-15/h3-6H,7H2,1-2H3,(H,18,19)(H,21,26,27)/f/h18,21H
InChI_3D	1S/C17H14N8O3S/c1-8-22-23-11(28-8)7-25-12-13(24(2)16(27)21-14(12)26)20-17(25)29-15-18-9-5-3-4-6-10(9)19-15/h3-6H,7H2,1-2H3,(H,18,19)(H,21,26,27)
AuxInfo	1/1/N:15,16,1,2,3,4,17,9,5,6,10,7,8,13,11,14,12,18,22,19,24,20,21,25,23,26,27,28,29/E:(3,4)(5,6)(9,10)(18,19)/F:15,16,2,1,4,3,17,9,6,5,10,7,8,13,11,14,12,22,18,19,24,20,21,25,23,26,27,28,29/rA:43nCCCCCCCCCCCCCCCCCNNNNNNNNOOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;;;s7;;s9;;s10;s5d11;s8d12;d9;d10s20;s6s11;s7s12s17;s13s14;s8s14s16;d13;d14;s9s10;s11s12;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s17;s17;s22;s24;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;5.9968,2.4587,0;5.1246,2.9622,0;8.5279,-.8232,0;7.1254,-.0126,0;3.2858,.5022,0;4.7857,1.3683,0;6.8706,2.9564,0;5.9937,4.465,0;9.5056,-1.0329,0;4.2628,4.4627,0;6.4563,.7305,0;2.6938,-.3126,0;4.3761,2.2884,0;7.7816,-1.4912,0;6.9145,-.9901,0;2.6938,1.3168,0;5.7872,1.4737,0;6.8648,3.9621,0;5.1285,3.9622,0;7.7367,2.4564,0;5.9923,5.465,0;8.12,.0949,0;4.2858,.5023,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;9.6105,-.544,0;9.4008,-1.5218,0;9.9945,-1.1377,0;4.0126,4.0299,0;4.513,4.8956,0;3.8299,4.713,0;6.0847,.396,0;6.8279,1.0651,0;2.8483,1.7923,0;7.2971,4.2134,0;
Duplicates	CHEMBL5193102
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193102.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193102.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193102.sdf