CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190159 (2532331)

Formula C₁₈H₁₇F₃N₂O₄S

MW 414.4

InChIKey HAALTGNLZKPPHA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 4.6426

PSA 84.09

MR 100.051

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.74801

PM7_Total_Energy_ev -5568.11528

PM7_Electronic_Energy_ev -41888.31402

PM7_Dipole_Debye 2.7345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.524

PM7_LUMO_Energy_ev -1.16

PM7_COSMO_Area_square_ang 362.69

PM7_COSMO_Volue_cubic_ang 442.84

PM7_Electron_Affinity_ev 1.16

PM7_Ionization_Energy_ev 8.524

PM7_Energy_Gap_ev 7.364

PM7_Global_Hardness_ev 3.682

PM7_Global_Softness_ev 0.27159152634437805

PM7_Chemical_Potential_ev -4.842

PM7_Electronigativity_ev 4.842

PM7_Back_Donation_Energy_ev -0.9205

PM7_Electrophilicity_ev 3.1837267789244974

OPENEYE_Name ~{N}-(1-acetylindolin-5-yl)-2-methoxy-5-(trifluoromethyl)benzenesulfonamide

SMILES c1cc(c(cc1C(F)(F)F)S(=O)(=O)Nc2ccc3c(c2)CCN3C(=O)C)OC

Canonical_SMILES COc1ccc(cc1S(=O)(=O)Nc1ccc2c(c1)CCN2C(=O)C)C(F)(F)F

InChI 1/C18H17F3N2O4S/c1-11(24)23-8-7-12-9-14(4-5-15(12)23)22-28(25,26)17-10-13(18(19,20)21)3-6-16(17)27-2/h3-6,9-10,22H,7-8H2,1-2H3

InChI_3D 1S/C18H17F3N2O4S/c1-11(24)23-8-7-12-9-14(4-5-15(12)23)22-28(25,26)17-10-13(18(19,20)21)3-6-16(17)27-2/h3-6,9-10,22H,7-8H2,1-2H3

AuxInfo 1/0/N:16,17,1,3,2,4,14,15,5,6,13,7,8,10,9,11,12,18,25,26,27,20,19,21,22,23,24,28/E:(19,20,21)(25,26)/CRV:28.6/rA:45nCCCCCCCCCCCCCCCCCCNNOOOOFFFSHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s5;s1d6;s2d7;s3d5;s4;s6d11;;s7;s14;s13;;s8;s9s13s15;s10;d13;;;s11s17;s18;s18;s18;s12s20d22d23;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s20;/rC:-.8595,-4.5116,0;.868,1.5138,0;0,1.0058,0;-1.7277,-4.0154,0;.868,-.4978,0;.0058,-3.0077,0;1.736,-.0012,0;.0073,-4.0129,0;1.736,1.0058,0;;-1.7292,-3.0102,0;-.8624,-2.5012,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;2.3337,3.0111,0;-3.4612,-3.0178,0;.8733,-4.5129,0;2.6938,1.3169,0;-.8653,-.5013,0;3.981,2.4759,0;-1.8639,-1.5027,0;.1361,-1.4998,0;-2.5974,-2.514,0;1.3733,-3.6469,0;.3733,-5.3789,0;1.7393,-5.0129,0;-.8639,-1.5013,0;-.8588,-5.0116,0;.868,2.0138,0;-.4337,1.2545,0;-2.16,-4.2667,0;.8677,-.9978,0;.4392,-2.7583,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;1.9621,2.6765,0;2.7052,3.3457,0;1.9991,3.3827,0;-3.7131,-2.5859,0;-3.2093,-3.4497,0;-3.8931,-3.2697,0;-1.2987,-.2519,0;

Duplicates CHEMBL5190159

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190159.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190159.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190159.sdf

Formula	C₁₈H₁₇F₃N₂O₄S
MW	414.4
InChIKey	HAALTGNLZKPPHA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	4.6426
PSA	84.09
MR	100.051
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.74801
PM7_Total_Energy_ev	-5568.11528
PM7_Electronic_Energy_ev	-41888.31402
PM7_Dipole_Debye	2.7345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.524
PM7_LUMO_Energy_ev	-1.16
PM7_COSMO_Area_square_ang	362.69
PM7_COSMO_Volue_cubic_ang	442.84
PM7_Electron_Affinity_ev	1.16
PM7_Ionization_Energy_ev	8.524
PM7_Energy_Gap_ev	7.364
PM7_Global_Hardness_ev	3.682
PM7_Global_Softness_ev	0.27159152634437805
PM7_Chemical_Potential_ev	-4.842
PM7_Electronigativity_ev	4.842
PM7_Back_Donation_Energy_ev	-0.9205
PM7_Electrophilicity_ev	3.1837267789244974
OPENEYE_Name	~{N}-(1-acetylindolin-5-yl)-2-methoxy-5-(trifluoromethyl)benzenesulfonamide
SMILES	c1cc(c(cc1C(F)(F)F)S(=O)(=O)Nc2ccc3c(c2)CCN3C(=O)C)OC
Canonical_SMILES	COc1ccc(cc1S(=O)(=O)Nc1ccc2c(c1)CCN2C(=O)C)C(F)(F)F
InChI	1/C18H17F3N2O4S/c1-11(24)23-8-7-12-9-14(4-5-15(12)23)22-28(25,26)17-10-13(18(19,20)21)3-6-16(17)27-2/h3-6,9-10,22H,7-8H2,1-2H3
InChI_3D	1S/C18H17F3N2O4S/c1-11(24)23-8-7-12-9-14(4-5-15(12)23)22-28(25,26)17-10-13(18(19,20)21)3-6-16(17)27-2/h3-6,9-10,22H,7-8H2,1-2H3
AuxInfo	1/0/N:16,17,1,3,2,4,14,15,5,6,13,7,8,10,9,11,12,18,25,26,27,20,19,21,22,23,24,28/E:(19,20,21)(25,26)/CRV:28.6/rA:45nCCCCCCCCCCCCCCCCCCNNOOOOFFFSHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s5;s1d6;s2d7;s3d5;s4;s6d11;;s7;s14;s13;;s8;s9s13s15;s10;d13;;;s11s17;s18;s18;s18;s12s20d22d23;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s20;/rC:-.8595,-4.5116,0;.868,1.5138,0;0,1.0058,0;-1.7277,-4.0154,0;.868,-.4978,0;.0058,-3.0077,0;1.736,-.0012,0;.0073,-4.0129,0;1.736,1.0058,0;;-1.7292,-3.0102,0;-.8624,-2.5012,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;2.3337,3.0111,0;-3.4612,-3.0178,0;.8733,-4.5129,0;2.6938,1.3169,0;-.8653,-.5013,0;3.981,2.4759,0;-1.8639,-1.5027,0;.1361,-1.4998,0;-2.5974,-2.514,0;1.3733,-3.6469,0;.3733,-5.3789,0;1.7393,-5.0129,0;-.8639,-1.5013,0;-.8588,-5.0116,0;.868,2.0138,0;-.4337,1.2545,0;-2.16,-4.2667,0;.8677,-.9978,0;.4392,-2.7583,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;1.9621,2.6765,0;2.7052,3.3457,0;1.9991,3.3827,0;-3.7131,-2.5859,0;-3.2093,-3.4497,0;-3.8931,-3.2697,0;-1.2987,-.2519,0;
Duplicates	CHEMBL5190159
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190159.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190159.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190159.sdf