CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185103 (2526863)

Formula C₁₄H₁₃FN₄O₅S

MW 368.34

InChIKey FIBQKUPHJMQEDF-CUNFQGHENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.24

logP 2.1638

PSA 135.29

MR 87.9864

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.93083

PM7_Total_Energy_ev -4758.52779

PM7_Electronic_Energy_ev -32667.02973

PM7_Dipole_Debye 4.49275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.447

PM7_LUMO_Energy_ev -1.448

PM7_COSMO_Area_square_ang 341.05

PM7_COSMO_Volue_cubic_ang 376.51

PM7_Electron_Affinity_ev 1.448

PM7_Ionization_Energy_ev 9.447

PM7_Energy_Gap_ev 7.999

PM7_Global_Hardness_ev 3.9995

PM7_Global_Softness_ev 0.25003125390673836

PM7_Chemical_Potential_ev -5.4475

PM7_Electronigativity_ev 5.4475

PM7_Back_Donation_Energy_ev -0.999875

PM7_Electrophilicity_ev 3.709870765095637

OPENEYE_Name 8-(3-fluorosulfonyloxyphenyl)-2,6-dioxo-1-propyl-3,7-dihydropurine

SMILES c1cc(cc(c1)OS(=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)OS(=O)(=O)F

InChI 1/C14H13FN4O5S/c1-2-6-19-13(20)10-12(18-14(19)21)17-11(16-10)8-4-3-5-9(7-8)24-25(15,22)23/h3-5,7H,2,6H2,1H3,(H,16,17)(H,18,21)/f/h16,18H

InChI_3D 1S/C14H13FN4O5S/c1-2-6-19-13(20)10-12(18-14(19)21)17-11(16-10)8-4-3-5-9(7-8)24-25(15,22)23/h3-5,7H,2,6H2,1H3,(H,16,17)(H,18,21)

AuxInfo 1/1/N:12,13,1,2,3,14,4,5,6,7,9,8,10,11,24,16,15,17,18,19,20,21,22,23,25/E:(22,23)/F:m/E:m/CRV:25.6/rA:38nCCCCCCCCCCCCCCNNNNOOOOOFSHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s5;s7;;;s12;s13;s8d9;s7s9;s8s11;s10s11s14;d10;d11;;;s6;;d21d22s23s24;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;6.8056,-4.3983,0;6.8026,-2.3983,0;5.8041,-3.3998,0;7.8041,-3.3968,0;6.8041,-3.3983,0;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 CHEMBL5185103

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185103.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185103.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185103.sdf

Formula	C₁₄H₁₃FN₄O₅S
MW	368.34
InChIKey	FIBQKUPHJMQEDF-CUNFQGHENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.24
logP	2.1638
PSA	135.29
MR	87.9864
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.93083
PM7_Total_Energy_ev	-4758.52779
PM7_Electronic_Energy_ev	-32667.02973
PM7_Dipole_Debye	4.49275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.447
PM7_LUMO_Energy_ev	-1.448
PM7_COSMO_Area_square_ang	341.05
PM7_COSMO_Volue_cubic_ang	376.51
PM7_Electron_Affinity_ev	1.448
PM7_Ionization_Energy_ev	9.447
PM7_Energy_Gap_ev	7.999
PM7_Global_Hardness_ev	3.9995
PM7_Global_Softness_ev	0.25003125390673836
PM7_Chemical_Potential_ev	-5.4475
PM7_Electronigativity_ev	5.4475
PM7_Back_Donation_Energy_ev	-0.999875
PM7_Electrophilicity_ev	3.709870765095637
OPENEYE_Name	8-(3-fluorosulfonyloxyphenyl)-2,6-dioxo-1-propyl-3,7-dihydropurine
SMILES	c1cc(cc(c1)OS(=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)OS(=O)(=O)F
InChI	1/C14H13FN4O5S/c1-2-6-19-13(20)10-12(18-14(19)21)17-11(16-10)8-4-3-5-9(7-8)24-25(15,22)23/h3-5,7H,2,6H2,1H3,(H,16,17)(H,18,21)/f/h16,18H
InChI_3D	1S/C14H13FN4O5S/c1-2-6-19-13(20)10-12(18-14(19)21)17-11(16-10)8-4-3-5-9(7-8)24-25(15,22)23/h3-5,7H,2,6H2,1H3,(H,16,17)(H,18,21)
AuxInfo	1/1/N:12,13,1,2,3,14,4,5,6,7,9,8,10,11,24,16,15,17,18,19,20,21,22,23,25/E:(22,23)/F:m/E:m/CRV:25.6/rA:38nCCCCCCCCCCCCCCNNNNOOOOOFSHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s5;s7;;;s12;s13;s8d9;s7s9;s8s11;s10s11s14;d10;d11;;;s6;;d21d22s23s24;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;6.8056,-4.3983,0;6.8026,-2.3983,0;5.8041,-3.3998,0;7.8041,-3.3968,0;6.8041,-3.3983,0;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	CHEMBL5185103
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185103.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185103.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185103.sdf