CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195884 (2538623)

Formula C₁₄H₁₃FN₄O₄S

MW 352.34

InChIKey GIXVMBLCYHBPNS-CUNFQGHENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.49

logP 2.2289

PSA 126.06

MR 85.6244

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.30901

PM7_Total_Energy_ev -4463.46598

PM7_Electronic_Energy_ev -30162.18707

PM7_Dipole_Debye 3.7737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.571

PM7_LUMO_Energy_ev -1.617

PM7_COSMO_Area_square_ang 329.41

PM7_COSMO_Volue_cubic_ang 364.24

PM7_Electron_Affinity_ev 1.617

PM7_Ionization_Energy_ev 9.571

PM7_Energy_Gap_ev 7.954

PM7_Global_Hardness_ev 3.977

PM7_Global_Softness_ev 0.25144581342720645

PM7_Chemical_Potential_ev -5.594

PM7_Electronigativity_ev 5.594

PM7_Back_Donation_Energy_ev -0.99425

PM7_Electrophilicity_ev 3.9342263012320844

OPENEYE_Name 3-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonyl fluoride

SMILES c1cc(cc(c1)S(=O)(=O)F)c2nc3c([nH]2)c(=O)n(c(=O)[nH]3)CCC

Canonical_SMILES CCCn1c(=O)[nH]c2c(c1=O)[nH]c(n2)c1cccc(c1)S(=O)(=O)F

InChI 1/C14H13FN4O4S/c1-2-6-19-13(20)10-12(18-14(19)21)17-11(16-10)8-4-3-5-9(7-8)24(15,22)23/h3-5,7H,2,6H2,1H3,(H,16,17)(H,18,21)/f/h16,18H

InChI_3D 1S/C14H13FN4O4S/c1-2-6-19-13(20)10-12(18-14(19)21)17-11(16-10)8-4-3-5-9(7-8)24(15,22)23/h3-5,7H,2,6H2,1H3,(H,16,17)(H,18,21)

AuxInfo 1/1/N:12,13,1,2,3,14,4,5,6,7,9,8,10,11,23,16,15,17,18,19,20,21,22,24/E:(22,23)/F:m/E:m/CRV:24.6/rA:37nCCCCCCCCCCCCCCNNNNOOOOFSHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s5;s7;;;s12;s13;s8d9;s7s9;s8s11;s10s11s14;d10;d11;;;;s6d21d22s23;s1;s2;s3;s4;s12;s12;s12;s13;s13;s14;s14;s16;s17;/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;-3.4704,.9845,0;-2.603,.4871,0;-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;-3.7192,.5508,0;-3.2217,1.4183,0;-3.9042,1.2333,0;-2.8517,.0533,0;-2.3542,.9208,0;-1.9842,-.4442,0;-1.4867,.4233,0;1.9803,.2786,0;-.0003,-2.5116,0;

Duplicates CHEMBL5195884

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195884.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195884.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195884.sdf

Formula	C₁₄H₁₃FN₄O₄S
MW	352.34
InChIKey	GIXVMBLCYHBPNS-CUNFQGHENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.49
logP	2.2289
PSA	126.06
MR	85.6244
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.30901
PM7_Total_Energy_ev	-4463.46598
PM7_Electronic_Energy_ev	-30162.18707
PM7_Dipole_Debye	3.7737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.571
PM7_LUMO_Energy_ev	-1.617
PM7_COSMO_Area_square_ang	329.41
PM7_COSMO_Volue_cubic_ang	364.24
PM7_Electron_Affinity_ev	1.617
PM7_Ionization_Energy_ev	9.571
PM7_Energy_Gap_ev	7.954
PM7_Global_Hardness_ev	3.977
PM7_Global_Softness_ev	0.25144581342720645
PM7_Chemical_Potential_ev	-5.594
PM7_Electronigativity_ev	5.594
PM7_Back_Donation_Energy_ev	-0.99425
PM7_Electrophilicity_ev	3.9342263012320844
OPENEYE_Name	3-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonyl fluoride
SMILES	c1cc(cc(c1)S(=O)(=O)F)c2nc3c([nH]2)c(=O)n(c(=O)[nH]3)CCC
Canonical_SMILES	CCCn1c(=O)[nH]c2c(c1=O)[nH]c(n2)c1cccc(c1)S(=O)(=O)F
InChI	1/C14H13FN4O4S/c1-2-6-19-13(20)10-12(18-14(19)21)17-11(16-10)8-4-3-5-9(7-8)24(15,22)23/h3-5,7H,2,6H2,1H3,(H,16,17)(H,18,21)/f/h16,18H
InChI_3D	1S/C14H13FN4O4S/c1-2-6-19-13(20)10-12(18-14(19)21)17-11(16-10)8-4-3-5-9(7-8)24(15,22)23/h3-5,7H,2,6H2,1H3,(H,16,17)(H,18,21)
AuxInfo	1/1/N:12,13,1,2,3,14,4,5,6,7,9,8,10,11,23,16,15,17,18,19,20,21,22,24/E:(22,23)/F:m/E:m/CRV:24.6/rA:37nCCCCCCCCCCCCCCNNNNOOOOFSHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s5;s7;;;s12;s13;s8d9;s7s9;s8s11;s10s11s14;d10;d11;;;;s6d21d22s23;s1;s2;s3;s4;s12;s12;s12;s13;s13;s14;s14;s16;s17;/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;-3.4704,.9845,0;-2.603,.4871,0;-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;-3.7192,.5508,0;-3.2217,1.4183,0;-3.9042,1.2333,0;-2.8517,.0533,0;-2.3542,.9208,0;-1.9842,-.4442,0;-1.4867,.4233,0;1.9803,.2786,0;-.0003,-2.5116,0;
Duplicates	CHEMBL5195884
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195884.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195884.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195884.sdf