CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187195_t0 (2529090)

Formula C₁₃H₉F₃N₂O₆S₂

MW 410.34

InChIKey BYSAAOALYCZSFU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 4.8309

PSA 158.75

MR 84.9557

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.98475

PM7_Total_Energy_ev -5609.72251

PM7_Electronic_Energy_ev -38231.69387

PM7_Dipole_Debye 4.1962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.016

PM7_LUMO_Energy_ev -2.238

PM7_COSMO_Area_square_ang 337.16

PM7_COSMO_Volue_cubic_ang 394.31

PM7_Electron_Affinity_ev 2.238

PM7_Ionization_Energy_ev 9.016

PM7_Energy_Gap_ev 6.778

PM7_Global_Hardness_ev 3.389

PM7_Global_Softness_ev 0.29507229271171437

PM7_Chemical_Potential_ev -5.627

PM7_Electronigativity_ev 5.627

PM7_Back_Donation_Energy_ev -0.84725

PM7_Electrophilicity_ev 4.6714560342283855

OPENEYE_Name methyl 3-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]thiophene-2-carboxylate

SMILES c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])S(=O)(=O)Nc2ccsc2C(=O)OC

Canonical_SMILES COC(=O)c1sccc1NS(=O)(=O)c1ccc(cc1[N](=O)O)C(F)(F)F

InChI 1/C13H9F3N2O6S2/c1-24-12(19)11-8(4-5-25-11)17-26(22,23)10-3-2-7(13(14,15)16)6-9(10)18(20)21/h2-6,17H,1H3

InChI_3D 1S/C13H10F3N2O6S2/c1-24-12(19)11-8(4-5-25-11)17-26(22,23)10-3-2-7(13(14,15)16)6-9(10)18(20)21/h2-6,17H,1H3,(H,20,21)

AuxInfo 1/0/N:12,1,2,3,5,4,6,7,8,9,10,11,13,22,23,24,14,15,17,16,18,19,20,21,25,26/E:(14,15,16)(20,21)(22,23)/CRV:18.5,26.6/rA:35nCCCCCCCCCCCCCNN+O-OOOOOFFFSSHHHHHHHHH/rB:d1;;;d3;s1d4;s3;s4;s2d8;d7;s10;;s6;s7;s8;s15;d11;d15;;;s11s12;s13;s13;s13;s5s10;s9s14d19d20;s1;s2;s3;s4;s5;s12;s12;s12;s14;/rC:-.6365,-3.6634,0;-.2265,-2.7456,0;;.9477,-4.371,0;-.3065,.9518,0;-.0473,-4.4714,0;1.0015,0,0;1.3576,-3.4532,0;.7726,-2.6358,0;1.3133,.9518,0;2.2648,1.2595,0;3.4256,2.545,0;-.4551,-5.3845,0;1.5883,-.8097,0;3.0988,-3.2775,0;3.5093,-2.3657,0;3.007,.5893,0;3.6832,-4.089,0;2.0935,-2.1306,0;.2674,-1.3149,0;2.4741,2.2373,0;.4579,-5.7923,0;-1.3682,-4.9767,0;-.863,-6.2975,0;.5008,1.5426,0;1.1805,-1.7228,0;-1.1337,-3.7158,0;-.5211,-2.3416,0;-.2944,-.4041,0;1.2405,-4.7763,0;-.7821,1.1061,0;3.2717,3.0208,0;3.5794,2.0693,0;3.9013,2.6989,0;2.0856,-.7581,0;

Duplicates CHEMBL5187195_t0;CHEMBL5187195_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187195_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187195_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187195_t0.sdf

Formula	C₁₃H₉F₃N₂O₆S₂
MW	410.34
InChIKey	BYSAAOALYCZSFU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	4.8309
PSA	158.75
MR	84.9557
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.98475
PM7_Total_Energy_ev	-5609.72251
PM7_Electronic_Energy_ev	-38231.69387
PM7_Dipole_Debye	4.1962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.016
PM7_LUMO_Energy_ev	-2.238
PM7_COSMO_Area_square_ang	337.16
PM7_COSMO_Volue_cubic_ang	394.31
PM7_Electron_Affinity_ev	2.238
PM7_Ionization_Energy_ev	9.016
PM7_Energy_Gap_ev	6.778
PM7_Global_Hardness_ev	3.389
PM7_Global_Softness_ev	0.29507229271171437
PM7_Chemical_Potential_ev	-5.627
PM7_Electronigativity_ev	5.627
PM7_Back_Donation_Energy_ev	-0.84725
PM7_Electrophilicity_ev	4.6714560342283855
OPENEYE_Name	methyl 3-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]thiophene-2-carboxylate
SMILES	c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])S(=O)(=O)Nc2ccsc2C(=O)OC
Canonical_SMILES	COC(=O)c1sccc1NS(=O)(=O)c1ccc(cc1[N](=O)O)C(F)(F)F
InChI	1/C13H9F3N2O6S2/c1-24-12(19)11-8(4-5-25-11)17-26(22,23)10-3-2-7(13(14,15)16)6-9(10)18(20)21/h2-6,17H,1H3
InChI_3D	1S/C13H10F3N2O6S2/c1-24-12(19)11-8(4-5-25-11)17-26(22,23)10-3-2-7(13(14,15)16)6-9(10)18(20)21/h2-6,17H,1H3,(H,20,21)
AuxInfo	1/0/N:12,1,2,3,5,4,6,7,8,9,10,11,13,22,23,24,14,15,17,16,18,19,20,21,25,26/E:(14,15,16)(20,21)(22,23)/CRV:18.5,26.6/rA:35nCCCCCCCCCCCCCNN+O-OOOOOFFFSSHHHHHHHHH/rB:d1;;;d3;s1d4;s3;s4;s2d8;d7;s10;;s6;s7;s8;s15;d11;d15;;;s11s12;s13;s13;s13;s5s10;s9s14d19d20;s1;s2;s3;s4;s5;s12;s12;s12;s14;/rC:-.6365,-3.6634,0;-.2265,-2.7456,0;;.9477,-4.371,0;-.3065,.9518,0;-.0473,-4.4714,0;1.0015,0,0;1.3576,-3.4532,0;.7726,-2.6358,0;1.3133,.9518,0;2.2648,1.2595,0;3.4256,2.545,0;-.4551,-5.3845,0;1.5883,-.8097,0;3.0988,-3.2775,0;3.5093,-2.3657,0;3.007,.5893,0;3.6832,-4.089,0;2.0935,-2.1306,0;.2674,-1.3149,0;2.4741,2.2373,0;.4579,-5.7923,0;-1.3682,-4.9767,0;-.863,-6.2975,0;.5008,1.5426,0;1.1805,-1.7228,0;-1.1337,-3.7158,0;-.5211,-2.3416,0;-.2944,-.4041,0;1.2405,-4.7763,0;-.7821,1.1061,0;3.2717,3.0208,0;3.5794,2.0693,0;3.9013,2.6989,0;2.0856,-.7581,0;
Duplicates	CHEMBL5187195_t0;CHEMBL5187195_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187195_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187195_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187195_t0.sdf