CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194226_t0 (2536816)

Formula C₁₅H₂₁N₅O₂S

MW 335.42

InChIKey HIJYUUHMNCHCQM-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 3.3635

PSA 125.93

MR 91.5664

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.15652

PM7_Total_Energy_ev -3824.02439

PM7_Electronic_Energy_ev -29103.824

PM7_Dipole_Debye 5.94909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.988

PM7_LUMO_Energy_ev -1.386

PM7_COSMO_Area_square_ang 355.52

PM7_COSMO_Volue_cubic_ang 408.02

PM7_Electron_Affinity_ev 1.386

PM7_Ionization_Energy_ev 8.988

PM7_Energy_Gap_ev 7.602

PM7_Global_Hardness_ev 3.801

PM7_Global_Softness_ev 0.26308866087871613

PM7_Chemical_Potential_ev -5.187

PM7_Electronigativity_ev 5.187

PM7_Back_Donation_Energy_ev -0.95025

PM7_Electrophilicity_ev 3.539196132596685

OPENEYE_Name ~{S}-[2-(pentanoylamino)-9~{H}-purin-6-yl] pentanethioate

SMILES c1nc2c([nH]1)nc(nc2SC(=O)CCCC)NC(=O)CCCC

Canonical_SMILES CCCCC(=O)Nc1nc(SC(=O)CCCC)c2c(n1)[nH]cn2

InChI 1/C15H21N5O2S/c1-3-5-7-10(21)18-15-19-13-12(16-9-17-13)14(20-15)23-11(22)8-6-4-2/h9H,3-8H2,1-2H3,(H2,16,17,18,19,20,21)/f/h17-18H

InChI_3D 1S/C15H21N5O2S/c1-3-5-7-10(21)18-15-19-13-12(16-9-17-13)14(20-15)23-11(22)8-6-4-2/h9H,3-8H2,1-2H3,(H2,16,17,18,19,20,21)

AuxInfo 1/1/N:8,9,12,13,14,15,10,11,1,6,7,2,3,4,5,16,19,20,17,18,21,22,23/F:m/rA:44nCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;;s6;s7;s8;s9;s10s12;s11s13;d1s2;s3d5;d4s5;s1s3;s5s6;d6;d7;s4s7;s1;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s20;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-1.7319,-3.0149,0;-.866,1.5,0;-5.1932,-5.0198,0;-.866,5.5,0;-2.5972,-3.5161,0;-.866,2.5,0;-4.3279,-4.5186,0;-.866,4.5,0;-3.4626,-4.0173,0;-.866,3.5,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;-.8652,-3.5137,0;-1.7321,1,0;0,1,0;2.9178,-1.0115,0;-4.9426,-5.4524,0;-5.4438,-4.5871,0;-5.6259,-5.2704,0;-.366,5.5,0;-1.366,5.5,0;-.866,6,0;-2.3466,-3.9488,0;-2.8479,-3.0835,0;-1.366,2.5,0;-.366,2.5,0;-4.5785,-4.0859,0;-4.0773,-4.9512,0;-.366,4.5,0;-1.366,4.5,0;-3.212,-4.45,0;-3.7132,-3.5847,0;-1.366,3.5,0;-.366,3.5,0;1.9803,-2.3018,0;-2.1667,-1.7655,0;

Duplicates CHEMBL5194226_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194226_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194226_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194226_t0.sdf

Formula	C₁₅H₂₁N₅O₂S
MW	335.42
InChIKey	HIJYUUHMNCHCQM-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	3.3635
PSA	125.93
MR	91.5664
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.15652
PM7_Total_Energy_ev	-3824.02439
PM7_Electronic_Energy_ev	-29103.824
PM7_Dipole_Debye	5.94909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.988
PM7_LUMO_Energy_ev	-1.386
PM7_COSMO_Area_square_ang	355.52
PM7_COSMO_Volue_cubic_ang	408.02
PM7_Electron_Affinity_ev	1.386
PM7_Ionization_Energy_ev	8.988
PM7_Energy_Gap_ev	7.602
PM7_Global_Hardness_ev	3.801
PM7_Global_Softness_ev	0.26308866087871613
PM7_Chemical_Potential_ev	-5.187
PM7_Electronigativity_ev	5.187
PM7_Back_Donation_Energy_ev	-0.95025
PM7_Electrophilicity_ev	3.539196132596685
OPENEYE_Name	~{S}-[2-(pentanoylamino)-9~{H}-purin-6-yl] pentanethioate
SMILES	c1nc2c([nH]1)nc(nc2SC(=O)CCCC)NC(=O)CCCC
Canonical_SMILES	CCCCC(=O)Nc1nc(SC(=O)CCCC)c2c(n1)[nH]cn2
InChI	1/C15H21N5O2S/c1-3-5-7-10(21)18-15-19-13-12(16-9-17-13)14(20-15)23-11(22)8-6-4-2/h9H,3-8H2,1-2H3,(H2,16,17,18,19,20,21)/f/h17-18H
InChI_3D	1S/C15H21N5O2S/c1-3-5-7-10(21)18-15-19-13-12(16-9-17-13)14(20-15)23-11(22)8-6-4-2/h9H,3-8H2,1-2H3,(H2,16,17,18,19,20,21)
AuxInfo	1/1/N:8,9,12,13,14,15,10,11,1,6,7,2,3,4,5,16,19,20,17,18,21,22,23/F:m/rA:44nCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;;s6;s7;s8;s9;s10s12;s11s13;d1s2;s3d5;d4s5;s1s3;s5s6;d6;d7;s4s7;s1;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s20;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-1.7319,-3.0149,0;-.866,1.5,0;-5.1932,-5.0198,0;-.866,5.5,0;-2.5972,-3.5161,0;-.866,2.5,0;-4.3279,-4.5186,0;-.866,4.5,0;-3.4626,-4.0173,0;-.866,3.5,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;-.8652,-3.5137,0;-1.7321,1,0;0,1,0;2.9178,-1.0115,0;-4.9426,-5.4524,0;-5.4438,-4.5871,0;-5.6259,-5.2704,0;-.366,5.5,0;-1.366,5.5,0;-.866,6,0;-2.3466,-3.9488,0;-2.8479,-3.0835,0;-1.366,2.5,0;-.366,2.5,0;-4.5785,-4.0859,0;-4.0773,-4.9512,0;-.366,4.5,0;-1.366,4.5,0;-3.212,-4.45,0;-3.7132,-3.5847,0;-1.366,3.5,0;-.366,3.5,0;1.9803,-2.3018,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL5194226_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194226_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194226_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194226_t0.sdf