CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108351 (8915)

Formula C₉H₁₁FN₂O₄S

MW 262.26

InChIKey MJGRLVFUXUWIRC-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.28

logP 0.0735

PSA 133.91

MR 55.7485

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.87435

PM7_Total_Energy_ev -3449.31203

PM7_Electronic_Energy_ev -20289.9002

PM7_Dipole_Debye 3.66363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.911

PM7_LUMO_Energy_ev -1.305

PM7_COSMO_Area_square_ang 251.45

PM7_COSMO_Volue_cubic_ang 275.18

PM7_Electron_Affinity_ev 1.305

PM7_Ionization_Energy_ev 9.911

PM7_Energy_Gap_ev 8.606

PM7_Global_Hardness_ev 4.303

PM7_Global_Softness_ev 0.23239600278875203

PM7_Chemical_Potential_ev -5.608

PM7_Electronigativity_ev 5.608

PM7_Back_Donation_Energy_ev -1.07575

PM7_Electrophilicity_ev 3.654388101324657

OPENEYE_Name 2-[(2~{R},3~{S},4~{S},5~{R})-4-fluoro-3-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]thiazole-4-carboxamide

SMILES c1c(nc(s1)C2C(C(C(O2)CO)F)O)C(=O)N

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1F)O)c1scc(n1)C(=O)N

InChI 1/C9H11FN2O4S/c10-5-4(1-13)16-7(6(5)14)9-12-3(2-17-9)8(11)15/h2,4-7,13-14H,1H2,(H2,11,15)/f/h11H2

InChI_3D 1S/C9H11FN2O4S/c10-5-4(1-13)16-7(6(5)14)9-12-3(2-17-9)8(11)15/h2,4-7,13-14H,1H2,(H2,11,15)/t4-,5-,6-,7-/m1/s1

AuxInfo 1/1/N:9,1,2,8,7,6,5,4,3,16,11,10,15,14,12,13,17/F:m/rA:28cCCCCCCCCCNNOOOOFSHHHHHHHHHHH/rB:d1;;s2;s3;s5;s6;s7;s8;s2d3;s4;d4;s5s8;s6;s9;s7;s1s3;s1;s5;s6;s7;s8;s9;s9;s11;s11;s14;s15;/rC:-.3065,.9519,0;;1.3131,.9519,0;-.5889,-.8082,0;2.9782,1.4905,0;3.1828,.5117,0;4.1787,.4063,0;4.589,1.32,0;5.6201,2.7339,0;1.0014,0,0;-.1833,-1.7223,0;-1.5832,-.7024,0;3.8432,1.993,0;3.18,-1.2383,0;6.2094,3.5419,0;5.1291,.095,0;.5007,1.5426,0;-.7821,1.1062,0;2.7745,1.9471,0;2.6854,.4607,0;4.074,-.0826,0;5.0214,1.0689,0;5.2161,3.0285,0;6.0241,2.4393,0;.3139,-1.7752,0;-.4778,-2.1264,0;2.7466,-1.4876,0;6.0068,3.999,0;

Duplicates CHEMBL108351

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108351.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108351.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108351.sdf

Formula	C₉H₁₁FN₂O₄S
MW	262.26
InChIKey	MJGRLVFUXUWIRC-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.28
logP	0.0735
PSA	133.91
MR	55.7485
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.87435
PM7_Total_Energy_ev	-3449.31203
PM7_Electronic_Energy_ev	-20289.9002
PM7_Dipole_Debye	3.66363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.911
PM7_LUMO_Energy_ev	-1.305
PM7_COSMO_Area_square_ang	251.45
PM7_COSMO_Volue_cubic_ang	275.18
PM7_Electron_Affinity_ev	1.305
PM7_Ionization_Energy_ev	9.911
PM7_Energy_Gap_ev	8.606
PM7_Global_Hardness_ev	4.303
PM7_Global_Softness_ev	0.23239600278875203
PM7_Chemical_Potential_ev	-5.608
PM7_Electronigativity_ev	5.608
PM7_Back_Donation_Energy_ev	-1.07575
PM7_Electrophilicity_ev	3.654388101324657
OPENEYE_Name	2-[(2~{R},3~{S},4~{S},5~{R})-4-fluoro-3-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]thiazole-4-carboxamide
SMILES	c1c(nc(s1)C2C(C(C(O2)CO)F)O)C(=O)N
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1F)O)c1scc(n1)C(=O)N
InChI	1/C9H11FN2O4S/c10-5-4(1-13)16-7(6(5)14)9-12-3(2-17-9)8(11)15/h2,4-7,13-14H,1H2,(H2,11,15)/f/h11H2
InChI_3D	1S/C9H11FN2O4S/c10-5-4(1-13)16-7(6(5)14)9-12-3(2-17-9)8(11)15/h2,4-7,13-14H,1H2,(H2,11,15)/t4-,5-,6-,7-/m1/s1
AuxInfo	1/1/N:9,1,2,8,7,6,5,4,3,16,11,10,15,14,12,13,17/F:m/rA:28cCCCCCCCCCNNOOOOFSHHHHHHHHHHH/rB:d1;;s2;s3;s5;s6;s7;s8;s2d3;s4;d4;s5s8;s6;s9;s7;s1s3;s1;s5;s6;s7;s8;s9;s9;s11;s11;s14;s15;/rC:-.3065,.9519,0;;1.3131,.9519,0;-.5889,-.8082,0;2.9782,1.4905,0;3.1828,.5117,0;4.1787,.4063,0;4.589,1.32,0;5.6201,2.7339,0;1.0014,0,0;-.1833,-1.7223,0;-1.5832,-.7024,0;3.8432,1.993,0;3.18,-1.2383,0;6.2094,3.5419,0;5.1291,.095,0;.5007,1.5426,0;-.7821,1.1062,0;2.7745,1.9471,0;2.6854,.4607,0;4.074,-.0826,0;5.0214,1.0689,0;5.2161,3.0285,0;6.0241,2.4393,0;.3139,-1.7752,0;-.4778,-2.1264,0;2.7466,-1.4876,0;6.0068,3.999,0;
Duplicates	CHEMBL108351
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108351.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108351.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108351.sdf