CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187937 (2529877)

Formula C₁₄H₁₄FNO₃S

MW 295.33

InChIKey WQCNVPVPOZIAEQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 4.0392

PSA 63.78

MR 74.3167

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.70815

PM7_Total_Energy_ev -3621.99808

PM7_Electronic_Energy_ev -23169.34927

PM7_Dipole_Debye 8.32281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.471

PM7_LUMO_Energy_ev -0.667

PM7_COSMO_Area_square_ang 296.6

PM7_COSMO_Volue_cubic_ang 331.28

PM7_Electron_Affinity_ev 0.667

PM7_Ionization_Energy_ev 9.471

PM7_Energy_Gap_ev 8.804

PM7_Global_Hardness_ev 4.402

PM7_Global_Softness_ev 0.22716946842344388

PM7_Chemical_Potential_ev -5.069

PM7_Electronigativity_ev 5.069

PM7_Back_Donation_Energy_ev -1.1005

PM7_Electrophilicity_ev 2.918532598818719

OPENEYE_Name 4-[2-(fluoromethoxy)phenyl]-~{N}-methyl-benzenesulfonamide

SMILES c1ccc(c(c1)c2ccc(cc2)S(=O)(=O)NC)OCF

Canonical_SMILES FCOc1ccccc1c1ccc(cc1)S(=O)(=O)NC

InChI 1/C14H14FNO3S/c1-16-20(17,18)12-8-6-11(7-9-12)13-4-2-3-5-14(13)19-10-15/h2-9,16H,10H2,1H3

InChI_3D 1S/C14H14FNO3S/c1-16-20(17,18)12-8-6-11(7-9-12)13-4-2-3-5-14(13)19-10-15/h2-9,16H,10H2,1H3

AuxInfo 1/0/N:13,1,2,3,6,4,5,7,8,14,9,12,10,11,19,15,16,17,18,20/E:(6,7)(8,9)(17,18)/CRV:20.6/rA:34nCCCCCCCCCCCCCCNOOOFSHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3s9;d6s10;s7d8;;;s13;;;s11s14;s14;s12s15d16d17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;2.5981,1.4951,0;1.735,3.0002,0;-.8675,1.5027,0;3.4701,1.9951,0;2.6071,3.5002,0;1.735,2.0001,0;.8675,1.5027,0;0,2.0104,0;3.479,3.0002,0;6.0786,3.4925,0;-.866,3.5104,0;5.214,3.9951,0;4.844,2.6301,0;3.8491,4.3651,0;0,3.0104,0;-1.7321,4.0104,0;4.3465,3.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.5959,.9951,0;1.3024,3.2508,0;-1.3012,1.7514,0;3.9016,1.7425,0;2.6071,4.0002,0;5.8273,3.0603,0;6.3298,3.9248,0;6.5108,3.2413,0;-1.116,3.0774,0;-.616,3.9434,0;5.2155,4.4951,0;

Duplicates CHEMBL5187937

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187937.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187937.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187937.sdf

Formula	C₁₄H₁₄FNO₃S
MW	295.33
InChIKey	WQCNVPVPOZIAEQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	4.0392
PSA	63.78
MR	74.3167
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.70815
PM7_Total_Energy_ev	-3621.99808
PM7_Electronic_Energy_ev	-23169.34927
PM7_Dipole_Debye	8.32281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.471
PM7_LUMO_Energy_ev	-0.667
PM7_COSMO_Area_square_ang	296.6
PM7_COSMO_Volue_cubic_ang	331.28
PM7_Electron_Affinity_ev	0.667
PM7_Ionization_Energy_ev	9.471
PM7_Energy_Gap_ev	8.804
PM7_Global_Hardness_ev	4.402
PM7_Global_Softness_ev	0.22716946842344388
PM7_Chemical_Potential_ev	-5.069
PM7_Electronigativity_ev	5.069
PM7_Back_Donation_Energy_ev	-1.1005
PM7_Electrophilicity_ev	2.918532598818719
OPENEYE_Name	4-[2-(fluoromethoxy)phenyl]-~{N}-methyl-benzenesulfonamide
SMILES	c1ccc(c(c1)c2ccc(cc2)S(=O)(=O)NC)OCF
Canonical_SMILES	FCOc1ccccc1c1ccc(cc1)S(=O)(=O)NC
InChI	1/C14H14FNO3S/c1-16-20(17,18)12-8-6-11(7-9-12)13-4-2-3-5-14(13)19-10-15/h2-9,16H,10H2,1H3
InChI_3D	1S/C14H14FNO3S/c1-16-20(17,18)12-8-6-11(7-9-12)13-4-2-3-5-14(13)19-10-15/h2-9,16H,10H2,1H3
AuxInfo	1/0/N:13,1,2,3,6,4,5,7,8,14,9,12,10,11,19,15,16,17,18,20/E:(6,7)(8,9)(17,18)/CRV:20.6/rA:34nCCCCCCCCCCCCCCNOOOFSHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3s9;d6s10;s7d8;;;s13;;;s11s14;s14;s12s15d16d17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;2.5981,1.4951,0;1.735,3.0002,0;-.8675,1.5027,0;3.4701,1.9951,0;2.6071,3.5002,0;1.735,2.0001,0;.8675,1.5027,0;0,2.0104,0;3.479,3.0002,0;6.0786,3.4925,0;-.866,3.5104,0;5.214,3.9951,0;4.844,2.6301,0;3.8491,4.3651,0;0,3.0104,0;-1.7321,4.0104,0;4.3465,3.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.5959,.9951,0;1.3024,3.2508,0;-1.3012,1.7514,0;3.9016,1.7425,0;2.6071,4.0002,0;5.8273,3.0603,0;6.3298,3.9248,0;6.5108,3.2413,0;-1.116,3.0774,0;-.616,3.9434,0;5.2155,4.4951,0;
Duplicates	CHEMBL5187937
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187937.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187937.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187937.sdf