CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104868 (5066)

Formula C₉H₁₂FNO₅S₂

MW 297.32

InChIKey YMPAILZZZMECHW-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.72

logP 2.4911

PSA 131.29

MR 61.2642

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.81851

PM7_Total_Energy_ev -3748.81187

PM7_Electronic_Energy_ev -21842.30741

PM7_Dipole_Debye 7.8084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.854

PM7_LUMO_Energy_ev -1.555

PM7_COSMO_Area_square_ang 278.25

PM7_COSMO_Volue_cubic_ang 298.76

PM7_Electron_Affinity_ev 1.555

PM7_Ionization_Energy_ev 10.854

PM7_Energy_Gap_ev 9.299

PM7_Global_Hardness_ev 4.6495

PM7_Global_Softness_ev 0.21507688998817076

PM7_Chemical_Potential_ev -6.2045

PM7_Electronigativity_ev 6.2045

PM7_Back_Donation_Energy_ev -1.162375

PM7_Electrophilicity_ev 4.139780648456823

OPENEYE_Name 3-fluoro-4-(3-hydroxypropylsulfonyl)benzenesulfonamide

SMILES c1cc(c(cc1S(=O)(=O)N)F)S(=O)(=O)CCCO

Canonical_SMILES OCCCS(=O)(=O)c1ccc(cc1F)S(=O)(=O)N

InChI 1/C9H12FNO5S2/c10-8-6-7(18(11,15)16)2-3-9(8)17(13,14)5-1-4-12/h2-3,6,12H,1,4-5H2,(H2,11,15,16)/f/h11H2

InChI_3D 1S/C9H12FNO5S2/c10-8-6-7(18(11,15)16)2-3-9(8)17(13,14)5-1-4-12/h2-3,6,12H,1,4-5H2,(H2,11,15,16)

AuxInfo 1/1/N:7,1,2,8,9,3,5,4,6,16,10,15,11,12,13,14,17,18/E:(13,14)(15,16)/F:m/E:m/CRV:17.6,18.6/rA:30nCCCCCCCCCNOOOOOFSSHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s7;s7;;;;;;s8;s4;s6s9d11d12;s5s10d13d14;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;0,5.0104,0;0,6.0104,0;0,4.0104,0;0,-2,0;-1,3.0104,0;1,3.0104,0;1,-1,0;-1,-1,0;0,7.0104,0;1.735,2.0001,0;0,3.0104,0;0,-1,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.5,5.0104,0;-.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;.5,4.0104,0;-.5,4.0104,0;.433,-2.25,0;-.433,-2.25,0;-.433,7.2604,0;

Duplicates CHEMBL104868

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104868.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104868.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104868.sdf

Formula	C₉H₁₂FNO₅S₂
MW	297.32
InChIKey	YMPAILZZZMECHW-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.72
logP	2.4911
PSA	131.29
MR	61.2642
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.81851
PM7_Total_Energy_ev	-3748.81187
PM7_Electronic_Energy_ev	-21842.30741
PM7_Dipole_Debye	7.8084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.854
PM7_LUMO_Energy_ev	-1.555
PM7_COSMO_Area_square_ang	278.25
PM7_COSMO_Volue_cubic_ang	298.76
PM7_Electron_Affinity_ev	1.555
PM7_Ionization_Energy_ev	10.854
PM7_Energy_Gap_ev	9.299
PM7_Global_Hardness_ev	4.6495
PM7_Global_Softness_ev	0.21507688998817076
PM7_Chemical_Potential_ev	-6.2045
PM7_Electronigativity_ev	6.2045
PM7_Back_Donation_Energy_ev	-1.162375
PM7_Electrophilicity_ev	4.139780648456823
OPENEYE_Name	3-fluoro-4-(3-hydroxypropylsulfonyl)benzenesulfonamide
SMILES	c1cc(c(cc1S(=O)(=O)N)F)S(=O)(=O)CCCO
Canonical_SMILES	OCCCS(=O)(=O)c1ccc(cc1F)S(=O)(=O)N
InChI	1/C9H12FNO5S2/c10-8-6-7(18(11,15)16)2-3-9(8)17(13,14)5-1-4-12/h2-3,6,12H,1,4-5H2,(H2,11,15,16)/f/h11H2
InChI_3D	1S/C9H12FNO5S2/c10-8-6-7(18(11,15)16)2-3-9(8)17(13,14)5-1-4-12/h2-3,6,12H,1,4-5H2,(H2,11,15,16)
AuxInfo	1/1/N:7,1,2,8,9,3,5,4,6,16,10,15,11,12,13,14,17,18/E:(13,14)(15,16)/F:m/E:m/CRV:17.6,18.6/rA:30nCCCCCCCCCNOOOOOFSSHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s7;s7;;;;;;s8;s4;s6s9d11d12;s5s10d13d14;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;0,5.0104,0;0,6.0104,0;0,4.0104,0;0,-2,0;-1,3.0104,0;1,3.0104,0;1,-1,0;-1,-1,0;0,7.0104,0;1.735,2.0001,0;0,3.0104,0;0,-1,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.5,5.0104,0;-.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;.5,4.0104,0;-.5,4.0104,0;.433,-2.25,0;-.433,-2.25,0;-.433,7.2604,0;
Duplicates	CHEMBL104868
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104868.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104868.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104868.sdf