CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105687 (5902)

Formula C₁₁H₁₄FNO₄S

MW 275.3

InChIKey BFCMQPVSEDRDMU-DLGLGFIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 2.7499

PSA 94.84

MR 62.8734

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.09524

PM7_Total_Energy_ev -3550.36716

PM7_Electronic_Energy_ev -20443.19247

PM7_Dipole_Debye 1.77861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.318

PM7_LUMO_Energy_ev -0.896

PM7_COSMO_Area_square_ang 289.24

PM7_COSMO_Volue_cubic_ang 303.94

PM7_Electron_Affinity_ev 0.896

PM7_Ionization_Energy_ev 10.318

PM7_Energy_Gap_ev 9.422

PM7_Global_Hardness_ev 4.711

PM7_Global_Softness_ev 0.21226915729144555

PM7_Chemical_Potential_ev -5.607

PM7_Electronigativity_ev 5.607

PM7_Back_Donation_Energy_ev -1.17775

PM7_Electrophilicity_ev 3.3367065378900445

OPENEYE_Name 3-(2-fluoro-4-sulfamoyl-phenyl)propyl acetate

SMILES c1cc(cc(c1CCCOC(=O)C)F)S(=O)(=O)N

Canonical_SMILES CC(=O)OCCCc1ccc(cc1F)S(=O)(=O)N

InChI 1/C11H14FNO4S/c1-8(14)17-6-2-3-9-4-5-10(7-11(9)12)18(13,15)16/h4-5,7H,2-3,6H2,1H3,(H2,13,15,16)/f/h13H2

InChI_3D 1S/C11H14FNO4S/c1-8(14)17-6-2-3-9-4-5-10(7-11(9)12)18(13,15)16/h4-5,7H,2-3,6H2,1H3,(H2,13,15,16)

AuxInfo 1/1/N:8,10,9,1,2,11,3,7,4,6,5,17,12,13,14,15,16,18/E:(15,16)/F:m/E:m/CRV:18.6/rA:32nCCCCCCCCCCCNOOOOFSHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;s4;s9;s10;;d7;;;s7s11;s5;s6s12d14d15;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;.866,-4.5,0;1.7321,-4,0;0,-1,0;0,-2,0;0,-3,0;0,4.0104,0;.866,-5.5,0;-1,3.0104,0;1,3.0104,0;0,-4,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9821,-4.433,0;1.4821,-3.567,0;2.1651,-3.75,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;.5,-3,0;-.5,-3,0;-.433,4.2604,0;.433,4.2604,0;

Duplicates CHEMBL105687

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105687.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105687.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105687.sdf

Formula	C₁₁H₁₄FNO₄S
MW	275.3
InChIKey	BFCMQPVSEDRDMU-DLGLGFIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	2.7499
PSA	94.84
MR	62.8734
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.09524
PM7_Total_Energy_ev	-3550.36716
PM7_Electronic_Energy_ev	-20443.19247
PM7_Dipole_Debye	1.77861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.318
PM7_LUMO_Energy_ev	-0.896
PM7_COSMO_Area_square_ang	289.24
PM7_COSMO_Volue_cubic_ang	303.94
PM7_Electron_Affinity_ev	0.896
PM7_Ionization_Energy_ev	10.318
PM7_Energy_Gap_ev	9.422
PM7_Global_Hardness_ev	4.711
PM7_Global_Softness_ev	0.21226915729144555
PM7_Chemical_Potential_ev	-5.607
PM7_Electronigativity_ev	5.607
PM7_Back_Donation_Energy_ev	-1.17775
PM7_Electrophilicity_ev	3.3367065378900445
OPENEYE_Name	3-(2-fluoro-4-sulfamoyl-phenyl)propyl acetate
SMILES	c1cc(cc(c1CCCOC(=O)C)F)S(=O)(=O)N
Canonical_SMILES	CC(=O)OCCCc1ccc(cc1F)S(=O)(=O)N
InChI	1/C11H14FNO4S/c1-8(14)17-6-2-3-9-4-5-10(7-11(9)12)18(13,15)16/h4-5,7H,2-3,6H2,1H3,(H2,13,15,16)/f/h13H2
InChI_3D	1S/C11H14FNO4S/c1-8(14)17-6-2-3-9-4-5-10(7-11(9)12)18(13,15)16/h4-5,7H,2-3,6H2,1H3,(H2,13,15,16)
AuxInfo	1/1/N:8,10,9,1,2,11,3,7,4,6,5,17,12,13,14,15,16,18/E:(15,16)/F:m/E:m/CRV:18.6/rA:32nCCCCCCCCCCCNOOOOFSHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;s4;s9;s10;;d7;;;s7s11;s5;s6s12d14d15;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;.866,-4.5,0;1.7321,-4,0;0,-1,0;0,-2,0;0,-3,0;0,4.0104,0;.866,-5.5,0;-1,3.0104,0;1,3.0104,0;0,-4,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9821,-4.433,0;1.4821,-3.567,0;2.1651,-3.75,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;.5,-3,0;-.5,-3,0;-.433,4.2604,0;.433,4.2604,0;
Duplicates	CHEMBL105687
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105687.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105687.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105687.sdf