CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198830 (2541769)

Formula C₁₇H₁₉FN₄O₄S

MW 394.42

InChIKey JBZRNNQMLIEBDY-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 3.1123

PSA 115.2

MR 100.14

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.50057

PM7_Total_Energy_ev -4913.19273

PM7_Electronic_Energy_ev -37535.75171

PM7_Dipole_Debye 4.0054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.28

PM7_LUMO_Energy_ev -1.571

PM7_COSMO_Area_square_ang 379.04

PM7_COSMO_Volue_cubic_ang 429.54

PM7_Electron_Affinity_ev 1.571

PM7_Ionization_Energy_ev 9.28

PM7_Energy_Gap_ev 7.709

PM7_Global_Hardness_ev 3.8545

PM7_Global_Softness_ev 0.2594370216629913

PM7_Chemical_Potential_ev -5.4255

PM7_Electronigativity_ev 5.4255

PM7_Back_Donation_Energy_ev -0.963625

PM7_Electrophilicity_ev 3.8184006031910753

OPENEYE_Name 3-(2,6-dioxo-1,3-dipropyl-7~{H}-purin-8-yl)benzenesulfonyl fluoride

SMILES c1cc(cc(c1)S(=O)(=O)F)c2nc3c([nH]2)c(=O)n(c(=O)n3CCC)CCC

Canonical_SMILES CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)c1cccc(c1)S(=O)(=O)F

InChI 1/C17H19FN4O4S/c1-3-8-21-15-13(16(23)22(9-4-2)17(21)24)19-14(20-15)11-6-5-7-12(10-11)27(18,25)26/h5-7,10H,3-4,8-9H2,1-2H3,(H,19,20)/f/h19H

InChI_3D 1S/C17H19FN4O4S/c1-3-8-21-15-13(16(23)22(9-4-2)17(21)24)19-14(20-15)11-6-5-7-12(10-11)27(18,25)26/h5-7,10H,3-4,8-9H2,1-2H3,(H,19,20)

AuxInfo 1/1/N:12,13,14,15,1,2,3,16,17,4,5,6,7,9,8,10,11,26,19,18,20,21,22,23,24,25,27/E:(25,26)/F:m/E:m/CRV:27.6/rA:46nCCCCCCCCCCCCCCCCCNNNNOOOOFSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s5;s7;;;;s12;s13;s14;s15;s8d9;s7s9;s8s11s16;s10s11s17;d10;d11;;;;s6d24d25s26;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;/rC:4.919,-.1417,0;3.919,-.1461,0;5.423,-1.0114,0;3.9217,-1.8812,0;3.4178,-1.0114,0;4.9268,-1.8856,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;-.0017,-5.0116,0;-3.4704,.9845,0;-.0011,-4.0116,0;-2.603,.4871,0;-.0006,-3.0116,0;-1.7355,-.0104,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;6.2934,-2.2496,0;4.5629,-3.2522,0;5.9295,-3.6162,0;5.4282,-2.7509,0;5.1678,.2921,0;3.6684,.2865,0;5.923,-1.0092,0;3.6711,-2.3139,0;.4983,-5.0119,0;-.5017,-5.0113,0;-.002,-5.5116,0;-3.7192,.5508,0;-3.2217,1.4183,0;-3.9042,1.2333,0;-.5011,-4.0113,0;.4989,-4.0119,0;-2.8517,.0533,0;-2.3542,.9208,0;-.5006,-3.0113,0;.4994,-3.0119,0;-1.9842,-.4442,0;-1.4867,.4233,0;1.9803,.2786,0;

Duplicates CHEMBL5198830

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198830.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198830.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198830.sdf

Formula	C₁₇H₁₉FN₄O₄S
MW	394.42
InChIKey	JBZRNNQMLIEBDY-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	3.1123
PSA	115.2
MR	100.14
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.50057
PM7_Total_Energy_ev	-4913.19273
PM7_Electronic_Energy_ev	-37535.75171
PM7_Dipole_Debye	4.0054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.28
PM7_LUMO_Energy_ev	-1.571
PM7_COSMO_Area_square_ang	379.04
PM7_COSMO_Volue_cubic_ang	429.54
PM7_Electron_Affinity_ev	1.571
PM7_Ionization_Energy_ev	9.28
PM7_Energy_Gap_ev	7.709
PM7_Global_Hardness_ev	3.8545
PM7_Global_Softness_ev	0.2594370216629913
PM7_Chemical_Potential_ev	-5.4255
PM7_Electronigativity_ev	5.4255
PM7_Back_Donation_Energy_ev	-0.963625
PM7_Electrophilicity_ev	3.8184006031910753
OPENEYE_Name	3-(2,6-dioxo-1,3-dipropyl-7~{H}-purin-8-yl)benzenesulfonyl fluoride
SMILES	c1cc(cc(c1)S(=O)(=O)F)c2nc3c([nH]2)c(=O)n(c(=O)n3CCC)CCC
Canonical_SMILES	CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)c1cccc(c1)S(=O)(=O)F
InChI	1/C17H19FN4O4S/c1-3-8-21-15-13(16(23)22(9-4-2)17(21)24)19-14(20-15)11-6-5-7-12(10-11)27(18,25)26/h5-7,10H,3-4,8-9H2,1-2H3,(H,19,20)/f/h19H
InChI_3D	1S/C17H19FN4O4S/c1-3-8-21-15-13(16(23)22(9-4-2)17(21)24)19-14(20-15)11-6-5-7-12(10-11)27(18,25)26/h5-7,10H,3-4,8-9H2,1-2H3,(H,19,20)
AuxInfo	1/1/N:12,13,14,15,1,2,3,16,17,4,5,6,7,9,8,10,11,26,19,18,20,21,22,23,24,25,27/E:(25,26)/F:m/E:m/CRV:27.6/rA:46nCCCCCCCCCCCCCCCCCNNNNOOOOFSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s5;s7;;;;s12;s13;s14;s15;s8d9;s7s9;s8s11s16;s10s11s17;d10;d11;;;;s6d24d25s26;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;/rC:4.919,-.1417,0;3.919,-.1461,0;5.423,-1.0114,0;3.9217,-1.8812,0;3.4178,-1.0114,0;4.9268,-1.8856,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;-.0017,-5.0116,0;-3.4704,.9845,0;-.0011,-4.0116,0;-2.603,.4871,0;-.0006,-3.0116,0;-1.7355,-.0104,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;6.2934,-2.2496,0;4.5629,-3.2522,0;5.9295,-3.6162,0;5.4282,-2.7509,0;5.1678,.2921,0;3.6684,.2865,0;5.923,-1.0092,0;3.6711,-2.3139,0;.4983,-5.0119,0;-.5017,-5.0113,0;-.002,-5.5116,0;-3.7192,.5508,0;-3.2217,1.4183,0;-3.9042,1.2333,0;-.5011,-4.0113,0;.4989,-4.0119,0;-2.8517,.0533,0;-2.3542,.9208,0;-.5006,-3.0113,0;.4994,-3.0119,0;-1.9842,-.4442,0;-1.4867,.4233,0;1.9803,.2786,0;
Duplicates	CHEMBL5198830
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198830.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198830.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198830.sdf