CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198985 (2541937)

Formula C₁₃H₈F₄N₂O₃S

MW 348.28

InChIKey VPGNRDBUPFZGAX-VNHAUOCNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 3.9968

PSA 97.64

MR 71.4826

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.19182

PM7_Total_Energy_ev -5001.87646

PM7_Electronic_Energy_ev -28796.23219

PM7_Dipole_Debye 5.63199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.874

PM7_LUMO_Energy_ev -1.595

PM7_COSMO_Area_square_ang 311.87

PM7_COSMO_Volue_cubic_ang 337.52

PM7_Electron_Affinity_ev 1.595

PM7_Ionization_Energy_ev 9.874

PM7_Energy_Gap_ev 8.279

PM7_Global_Hardness_ev 4.1395

PM7_Global_Softness_ev 0.24157506945283247

PM7_Chemical_Potential_ev -5.7345

PM7_Electronigativity_ev 5.7345

PM7_Back_Donation_Energy_ev -1.034875

PM7_Electrophilicity_ev 3.972036508032371

OPENEYE_Name 4-fluoro-3-sulfamoyl-~{N}-(3,4,5-trifluorophenyl)benzamide

SMILES c1cc(c(cc1C(=O)Nc2cc(c(c(c2)F)F)F)S(=O)(=O)N)F

Canonical_SMILES O=C(c1ccc(c(c1)S(=O)(=O)N)F)Nc1cc(F)c(c(c1)F)F

InChI 1/C13H8F4N2O3S/c14-8-2-1-6(3-11(8)23(18,21)22)13(20)19-7-4-9(15)12(17)10(16)5-7/h1-5H,(H,19,20)(H2,18,21,22)/f/h19H,18H2

InChI_3D 1S/C13H8F4N2O3S/c14-8-2-1-6(3-11(8)23(18,21)22)13(20)19-7-4-9(15)12(17)10(16)5-7/h1-5H,(H,19,20)(H2,18,21,22)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,12,11,13,19,20,21,22,14,15,16,17,18,23/E:(4,5)(9,10)(15,16)(21,22)/F:m/E:m/CRV:23.6/rA:31nCCCCCCCCCCCCCNNOOOFFFFSHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s4;d5;d9s10;s3d8;s6;;s7s13;d13;;;s8;s9;s10;s11;s12s14d17d18;s1;s2;s3;s4;s5;s14;s14;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;4.3302,.495,0;3.4605,-1.0063,0;.8675,.4975,0;3.4648,-.0063,0;-.8675,1.5027,0;5.2,-.0089,0;4.3303,-1.5102,0;5.2044,-1.014,0;0,2.0104,0;1.7328,-.0038,0;0,4.0104,0;2.5995,.495,0;1.7313,-1.0038,0;-1,3.0104,0;1,3.0104,0;-1.735,2.0001,0;6.0652,.4924,0;4.3259,-2.5101,0;6.0697,-1.5152,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.3302,.995,0;3.0268,-1.255,0;-.433,4.2604,0;.433,4.2604,0;2.6003,.995,0;

Duplicates CHEMBL5198985

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198985.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198985.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198985.sdf

Formula	C₁₃H₈F₄N₂O₃S
MW	348.28
InChIKey	VPGNRDBUPFZGAX-VNHAUOCNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	3.9968
PSA	97.64
MR	71.4826
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.19182
PM7_Total_Energy_ev	-5001.87646
PM7_Electronic_Energy_ev	-28796.23219
PM7_Dipole_Debye	5.63199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.874
PM7_LUMO_Energy_ev	-1.595
PM7_COSMO_Area_square_ang	311.87
PM7_COSMO_Volue_cubic_ang	337.52
PM7_Electron_Affinity_ev	1.595
PM7_Ionization_Energy_ev	9.874
PM7_Energy_Gap_ev	8.279
PM7_Global_Hardness_ev	4.1395
PM7_Global_Softness_ev	0.24157506945283247
PM7_Chemical_Potential_ev	-5.7345
PM7_Electronigativity_ev	5.7345
PM7_Back_Donation_Energy_ev	-1.034875
PM7_Electrophilicity_ev	3.972036508032371
OPENEYE_Name	4-fluoro-3-sulfamoyl-~{N}-(3,4,5-trifluorophenyl)benzamide
SMILES	c1cc(c(cc1C(=O)Nc2cc(c(c(c2)F)F)F)S(=O)(=O)N)F
Canonical_SMILES	O=C(c1ccc(c(c1)S(=O)(=O)N)F)Nc1cc(F)c(c(c1)F)F
InChI	1/C13H8F4N2O3S/c14-8-2-1-6(3-11(8)23(18,21)22)13(20)19-7-4-9(15)12(17)10(16)5-7/h1-5H,(H,19,20)(H2,18,21,22)/f/h19H,18H2
InChI_3D	1S/C13H8F4N2O3S/c14-8-2-1-6(3-11(8)23(18,21)22)13(20)19-7-4-9(15)12(17)10(16)5-7/h1-5H,(H,19,20)(H2,18,21,22)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,12,11,13,19,20,21,22,14,15,16,17,18,23/E:(4,5)(9,10)(15,16)(21,22)/F:m/E:m/CRV:23.6/rA:31nCCCCCCCCCCCCCNNOOOFFFFSHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s4;d5;d9s10;s3d8;s6;;s7s13;d13;;;s8;s9;s10;s11;s12s14d17d18;s1;s2;s3;s4;s5;s14;s14;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;4.3302,.495,0;3.4605,-1.0063,0;.8675,.4975,0;3.4648,-.0063,0;-.8675,1.5027,0;5.2,-.0089,0;4.3303,-1.5102,0;5.2044,-1.014,0;0,2.0104,0;1.7328,-.0038,0;0,4.0104,0;2.5995,.495,0;1.7313,-1.0038,0;-1,3.0104,0;1,3.0104,0;-1.735,2.0001,0;6.0652,.4924,0;4.3259,-2.5101,0;6.0697,-1.5152,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.3302,.995,0;3.0268,-1.255,0;-.433,4.2604,0;.433,4.2604,0;2.6003,.995,0;
Duplicates	CHEMBL5198985
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198985.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198985.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198985.sdf