CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16103 (12830)

Formula C₁₃H₇F₆NO₃S

MW 371.26

InChIKey ROZCIVXTLACYNY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 2

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 3.55

logP 4.4844

PSA 63.78

MR 69.7957

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -319.61879

PM7_Total_Energy_ev -5732.34867

PM7_Electronic_Energy_ev -34965.72534

PM7_Dipole_Debye 6.24357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.11

PM7_LUMO_Energy_ev -2.064

PM7_COSMO_Area_square_ang 298.07

PM7_COSMO_Volue_cubic_ang 349.77

PM7_Electron_Affinity_ev 2.064

PM7_Ionization_Energy_ev 9.11

PM7_Energy_Gap_ev 7.046

PM7_Global_Hardness_ev 3.523

PM7_Global_Softness_ev 0.2838489923360772

PM7_Chemical_Potential_ev -5.587

PM7_Electronigativity_ev 5.587

PM7_Back_Donation_Energy_ev -0.88075

PM7_Electrophilicity_ev 4.430111978427477

OPENEYE_Name 2,3,4,5,6-pentafluoro-~{N}-(3-fluoro-4-methoxy-phenyl)benzenesulfonamide

SMILES c1cc(c(cc1NS(=O)(=O)c2c(c(c(c(c2F)F)F)F)F)F)OC

Canonical_SMILES COc1ccc(cc1F)NS(=O)(=O)c1c(F)c(F)c(c(c1F)F)F

InChI 1/C13H7F6NO3S/c1-23-7-3-2-5(4-6(7)14)20-24(21,22)13-11(18)9(16)8(15)10(17)12(13)19/h2-4,20H,1H3

InChI_3D 1S/C13H7F6NO3S/c1-23-7-3-2-5(4-6(7)14)20-24(21,22)13-11(18)9(16)8(15)10(17)12(13)19/h2-4,20H,1H3

AuxInfo 1/0/N:13,1,2,3,4,6,5,7,8,9,10,11,12,18,19,20,21,22,23,14,15,16,17,24/E:(9,10)(11,12)(16,17)(18,19)(21,22)/CRV:24.6/rA:31nCCCCCCCCCCCCCNOOOFFFFFFSHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;s8;d9;d10s11;;s4;;;s5s13;s6;s7;s8;s9;s10;s11;s12s14d15d16;s1;s2;s3;s13;s13;s13;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;5.8578,1.6205,0;5.8592,.6204,0;4.9939,2.1242,0;4.988,.1191,0;4.1227,1.6229,0;4.1153,.6178,0;-2.3886,3.3732,0;2.3818,-.3797,0;3.7473,-.7477,0;2.7498,.9858,0;-2.3856,2.3732,0;0,3.0104,0;6.7245,2.1192,0;6.7253,.1204,0;4.9968,3.1242,0;4.9895,-.8809,0;3.2588,2.1267,0;3.2485,.119,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;2.381,-.8797,0;

Duplicates DB16103

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16103.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16103.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16103.sdf

Formula	C₁₃H₇F₆NO₃S
MW	371.26
InChIKey	ROZCIVXTLACYNY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	2
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	3.55
logP	4.4844
PSA	63.78
MR	69.7957
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-319.61879
PM7_Total_Energy_ev	-5732.34867
PM7_Electronic_Energy_ev	-34965.72534
PM7_Dipole_Debye	6.24357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.11
PM7_LUMO_Energy_ev	-2.064
PM7_COSMO_Area_square_ang	298.07
PM7_COSMO_Volue_cubic_ang	349.77
PM7_Electron_Affinity_ev	2.064
PM7_Ionization_Energy_ev	9.11
PM7_Energy_Gap_ev	7.046
PM7_Global_Hardness_ev	3.523
PM7_Global_Softness_ev	0.2838489923360772
PM7_Chemical_Potential_ev	-5.587
PM7_Electronigativity_ev	5.587
PM7_Back_Donation_Energy_ev	-0.88075
PM7_Electrophilicity_ev	4.430111978427477
OPENEYE_Name	2,3,4,5,6-pentafluoro-~{N}-(3-fluoro-4-methoxy-phenyl)benzenesulfonamide
SMILES	c1cc(c(cc1NS(=O)(=O)c2c(c(c(c(c2F)F)F)F)F)F)OC
Canonical_SMILES	COc1ccc(cc1F)NS(=O)(=O)c1c(F)c(F)c(c(c1F)F)F
InChI	1/C13H7F6NO3S/c1-23-7-3-2-5(4-6(7)14)20-24(21,22)13-11(18)9(16)8(15)10(17)12(13)19/h2-4,20H,1H3
InChI_3D	1S/C13H7F6NO3S/c1-23-7-3-2-5(4-6(7)14)20-24(21,22)13-11(18)9(16)8(15)10(17)12(13)19/h2-4,20H,1H3
AuxInfo	1/0/N:13,1,2,3,4,6,5,7,8,9,10,11,12,18,19,20,21,22,23,14,15,16,17,24/E:(9,10)(11,12)(16,17)(18,19)(21,22)/CRV:24.6/rA:31nCCCCCCCCCCCCCNOOOFFFFFFSHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;s8;d9;d10s11;;s4;;;s5s13;s6;s7;s8;s9;s10;s11;s12s14d15d16;s1;s2;s3;s13;s13;s13;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;5.8578,1.6205,0;5.8592,.6204,0;4.9939,2.1242,0;4.988,.1191,0;4.1227,1.6229,0;4.1153,.6178,0;-2.3886,3.3732,0;2.3818,-.3797,0;3.7473,-.7477,0;2.7498,.9858,0;-2.3856,2.3732,0;0,3.0104,0;6.7245,2.1192,0;6.7253,.1204,0;4.9968,3.1242,0;4.9895,-.8809,0;3.2588,2.1267,0;3.2485,.119,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;2.381,-.8797,0;
Duplicates	DB16103
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16103.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16103.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16103.sdf