CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193650_p7 (2536167)

Formula C₁₅H₂₂N₅O₂S

MW 336.43

InChIKey GYEBPTUFTBFLFI-XTOCFIQANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.93

logP -1.0195

PSA 102.42

MR 94.8234

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.41429

PM7_Total_Energy_ev -3830.45503

PM7_Electronic_Energy_ev -30493.93768

PM7_Dipole_Debye 16.34027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.357

PM7_LUMO_Energy_ev -3.875

PM7_COSMO_Area_square_ang 332.33

PM7_COSMO_Volue_cubic_ang 404.93

PM7_Electron_Affinity_ev 3.875

PM7_Ionization_Energy_ev 11.357

PM7_Energy_Gap_ev 7.482

PM7_Global_Hardness_ev 3.741

PM7_Global_Softness_ev 0.2673082063619353

PM7_Chemical_Potential_ev -7.616

PM7_Electronigativity_ev 7.616

PM7_Back_Donation_Energy_ev -0.93525

PM7_Electrophilicity_ev 7.752399893076717

OPENEYE_Name 4-(3,7-dimethyl-2,6-dioxo-purin-8-yl)sulfanylbut-2-ynyl-diethyl-ammonium

SMILES C(#CCSc1nc2c(n1C)c(=O)[nH]c(=O)n2C)C[NH+](CC)CC

Canonical_SMILES CC[NH+](CC#CCSc1nc2c(n1C)c(=O)[nH]c(=O)n2C)CC

InChI 1/C15H21N5O2S/c1-5-20(6-2)9-7-8-10-23-15-16-12-11(18(15)3)13(21)17-14(22)19(12)4/h5-6,9-10H2,1-4H3,(H,17,21,22)/p+1/fC15H22N5O2S/h17,20H/q+1

InChI_3D 1S/C15H21N5O2S/c1-5-20(6-2)9-7-8-10-23-15-16-12-11(18(15)3)13(21)17-14(22)19(12)4/h5-6,9-10H2,1-4H3,(H,17,21,22)/p+1

AuxInfo 1/1/N:8,9,10,11,14,15,1,2,12,13,3,4,6,7,5,16,18,17,19,20,21,22,23/E:(1,2)(5,6)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCNNNNN+OOSHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s3;;;;;;s1;s2;s8;s9;s4d5;s3s5s10;s6s7;s4s7s11;s12s14s15;d6;d7;s5s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s20;/rC:4.918,-3.6094,0;4.4179,-2.7434,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;4.1861,-6.3415,0;7.65,-4.3413,0;2.1349,.7541,0;-.0006,-3.0116,0;5.418,-4.4754,0;3.9179,-1.8774,0;5.0521,-5.8415,0;6.784,-4.8414,0;1.8258,-1.8263,0;1.8258,-.1969,0;-.868,-.5079,0;0,-2.0116,0;5.9181,-5.3414,0;0,1,0;-1.7333,-2.0149,0;3.4178,-1.0114,0;3.936,-5.9085,0;4.4361,-6.7745,0;3.7531,-6.5915,0;7.9001,-4.7743,0;7.4,-3.9083,0;8.083,-4.0913,0;2.6104,.5996,0;1.6593,.9087,0;2.2894,1.2297,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;4.985,-4.7255,0;5.851,-4.2254,0;4.3508,-1.6274,0;3.4849,-2.1275,0;5.3021,-6.2745,0;4.802,-5.4085,0;6.534,-4.4084,0;7.0341,-5.2744,0;-1.3017,-.2592,0;6.1681,-5.7744,0;

Duplicates CHEMBL5193650_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193650_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193650_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193650_p7.sdf

Formula	C₁₅H₂₂N₅O₂S
MW	336.43
InChIKey	GYEBPTUFTBFLFI-XTOCFIQANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.93
logP	-1.0195
PSA	102.42
MR	94.8234
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.41429
PM7_Total_Energy_ev	-3830.45503
PM7_Electronic_Energy_ev	-30493.93768
PM7_Dipole_Debye	16.34027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.357
PM7_LUMO_Energy_ev	-3.875
PM7_COSMO_Area_square_ang	332.33
PM7_COSMO_Volue_cubic_ang	404.93
PM7_Electron_Affinity_ev	3.875
PM7_Ionization_Energy_ev	11.357
PM7_Energy_Gap_ev	7.482
PM7_Global_Hardness_ev	3.741
PM7_Global_Softness_ev	0.2673082063619353
PM7_Chemical_Potential_ev	-7.616
PM7_Electronigativity_ev	7.616
PM7_Back_Donation_Energy_ev	-0.93525
PM7_Electrophilicity_ev	7.752399893076717
OPENEYE_Name	4-(3,7-dimethyl-2,6-dioxo-purin-8-yl)sulfanylbut-2-ynyl-diethyl-ammonium
SMILES	C(#CCSc1nc2c(n1C)c(=O)[nH]c(=O)n2C)C[NH+](CC)CC
Canonical_SMILES	CC[NH+](CC#CCSc1nc2c(n1C)c(=O)[nH]c(=O)n2C)CC
InChI	1/C15H21N5O2S/c1-5-20(6-2)9-7-8-10-23-15-16-12-11(18(15)3)13(21)17-14(22)19(12)4/h5-6,9-10H2,1-4H3,(H,17,21,22)/p+1/fC15H22N5O2S/h17,20H/q+1
InChI_3D	1S/C15H21N5O2S/c1-5-20(6-2)9-7-8-10-23-15-16-12-11(18(15)3)13(21)17-14(22)19(12)4/h5-6,9-10H2,1-4H3,(H,17,21,22)/p+1
AuxInfo	1/1/N:8,9,10,11,14,15,1,2,12,13,3,4,6,7,5,16,18,17,19,20,21,22,23/E:(1,2)(5,6)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCNNNNN+OOSHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s3;;;;;;s1;s2;s8;s9;s4d5;s3s5s10;s6s7;s4s7s11;s12s14s15;d6;d7;s5s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s20;/rC:4.918,-3.6094,0;4.4179,-2.7434,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;4.1861,-6.3415,0;7.65,-4.3413,0;2.1349,.7541,0;-.0006,-3.0116,0;5.418,-4.4754,0;3.9179,-1.8774,0;5.0521,-5.8415,0;6.784,-4.8414,0;1.8258,-1.8263,0;1.8258,-.1969,0;-.868,-.5079,0;0,-2.0116,0;5.9181,-5.3414,0;0,1,0;-1.7333,-2.0149,0;3.4178,-1.0114,0;3.936,-5.9085,0;4.4361,-6.7745,0;3.7531,-6.5915,0;7.9001,-4.7743,0;7.4,-3.9083,0;8.083,-4.0913,0;2.6104,.5996,0;1.6593,.9087,0;2.2894,1.2297,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;4.985,-4.7255,0;5.851,-4.2254,0;4.3508,-1.6274,0;3.4849,-2.1275,0;5.3021,-6.2745,0;4.802,-5.4085,0;6.534,-4.4084,0;7.0341,-5.2744,0;-1.3017,-.2592,0;6.1681,-5.7744,0;
Duplicates	CHEMBL5193650_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193650_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193650_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193650_p7.sdf