CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190176 (2532348)

Formula C₁₇H₁₆F₄N₂O₄S

MW 420.38

InChIKey CJCYEKDNSWSAAL-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 5.0075

PSA 92.88

MR 95.1809

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -311.1641

PM7_Total_Energy_ev -5897.22693

PM7_Electronic_Energy_ev -42152.98642

PM7_Dipole_Debye 7.82035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.307

PM7_LUMO_Energy_ev -1.238

PM7_COSMO_Area_square_ang 380.56

PM7_COSMO_Volue_cubic_ang 443.68

PM7_Electron_Affinity_ev 1.238

PM7_Ionization_Energy_ev 9.307

PM7_Energy_Gap_ev 8.069

PM7_Global_Hardness_ev 4.0345

PM7_Global_Softness_ev 0.24786218862312553

PM7_Chemical_Potential_ev -5.2725

PM7_Electronigativity_ev 5.2725

PM7_Back_Donation_Energy_ev -1.008625

PM7_Electrophilicity_ev 3.4451922481100508

OPENEYE_Name 2-(ethylsulfonylamino)-5-fluoro-~{N}-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide

SMILES c1ccc(c(c1)NC(=O)c2cc(ccc2NS(=O)(=O)CC)F)OCC(F)(F)F

Canonical_SMILES CCS(=O)(=O)Nc1ccc(cc1C(=O)Nc1ccccc1OCC(F)(F)F)F

InChI 1/C17H16F4N2O4S/c1-2-28(25,26)23-13-8-7-11(18)9-12(13)16(24)22-14-5-3-4-6-15(14)27-10-17(19,20)21/h3-9,23H,2,10H2,1H3,(H,22,24)/f/h22H

InChI_3D 1S/C17H16F4N2O4S/c1-2-28(25,26)23-13-8-7-11(18)9-12(13)16(24)22-14-5-3-4-6-15(14)27-10-17(19,20)21/h3-9,23H,2,10H2,1H3,(H,22,24)

AuxInfo 1/1/N:14,16,1,2,3,5,6,4,7,15,12,8,9,10,11,13,17,24,25,26,27,18,19,20,21,22,23,28/E:(19,20,21)(25,26)/F:m/E:m/CRV:28.6/rA:44nCCCCCCCCCCCCCCCCCNNOOOOFFFFSHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;s4d8;d3;d5s10;s6d7;s8;;;s14;s15;s10s13;s9;d13;;;s11s15;s12;s17;s17;s17;s16s19d21d22;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;3.4752,4.9988,0;-.8675,1.5027,0;4.345,4.4949,0;3.4752,2.9937,0;2.6054,3.4976,0;2.6098,4.4976,0;.8675,1.5027,0;0,2.0104,0;4.3494,3.4898,0;1.7379,3.0001,0;-.9029,6.3779,0;-.866,3.5104,0;.0971,6.3764,0;-1.7321,4.0104,0;1.735,2.0001,0;1.0956,5.3749,0;.8734,3.5027,0;1.0986,7.3749,0;2.0971,6.3734,0;0,3.0104,0;5.2147,2.9885,0;-2.2321,3.1444,0;-1.2321,4.8764,0;-2.5981,4.5104,0;1.0971,6.3749,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.4752,5.4988,0;-1.3012,1.7514,0;4.7776,4.7456,0;3.473,2.4937,0;-.9036,5.8779,0;-.9021,6.8779,0;-1.4029,6.3786,0;-.616,3.9434,0;-1.116,3.0774,0;.0979,6.8764,0;.0964,5.8764,0;2.1673,1.7489,0;.6622,5.1255,0;

Duplicates CHEMBL5190176

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190176.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190176.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190176.sdf

Formula	C₁₇H₁₆F₄N₂O₄S
MW	420.38
InChIKey	CJCYEKDNSWSAAL-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	5.0075
PSA	92.88
MR	95.1809
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-311.1641
PM7_Total_Energy_ev	-5897.22693
PM7_Electronic_Energy_ev	-42152.98642
PM7_Dipole_Debye	7.82035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.307
PM7_LUMO_Energy_ev	-1.238
PM7_COSMO_Area_square_ang	380.56
PM7_COSMO_Volue_cubic_ang	443.68
PM7_Electron_Affinity_ev	1.238
PM7_Ionization_Energy_ev	9.307
PM7_Energy_Gap_ev	8.069
PM7_Global_Hardness_ev	4.0345
PM7_Global_Softness_ev	0.24786218862312553
PM7_Chemical_Potential_ev	-5.2725
PM7_Electronigativity_ev	5.2725
PM7_Back_Donation_Energy_ev	-1.008625
PM7_Electrophilicity_ev	3.4451922481100508
OPENEYE_Name	2-(ethylsulfonylamino)-5-fluoro-~{N}-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide
SMILES	c1ccc(c(c1)NC(=O)c2cc(ccc2NS(=O)(=O)CC)F)OCC(F)(F)F
Canonical_SMILES	CCS(=O)(=O)Nc1ccc(cc1C(=O)Nc1ccccc1OCC(F)(F)F)F
InChI	1/C17H16F4N2O4S/c1-2-28(25,26)23-13-8-7-11(18)9-12(13)16(24)22-14-5-3-4-6-15(14)27-10-17(19,20)21/h3-9,23H,2,10H2,1H3,(H,22,24)/f/h22H
InChI_3D	1S/C17H16F4N2O4S/c1-2-28(25,26)23-13-8-7-11(18)9-12(13)16(24)22-14-5-3-4-6-15(14)27-10-17(19,20)21/h3-9,23H,2,10H2,1H3,(H,22,24)
AuxInfo	1/1/N:14,16,1,2,3,5,6,4,7,15,12,8,9,10,11,13,17,24,25,26,27,18,19,20,21,22,23,28/E:(19,20,21)(25,26)/F:m/E:m/CRV:28.6/rA:44nCCCCCCCCCCCCCCCCCNNOOOOFFFFSHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;s4d8;d3;d5s10;s6d7;s8;;;s14;s15;s10s13;s9;d13;;;s11s15;s12;s17;s17;s17;s16s19d21d22;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;3.4752,4.9988,0;-.8675,1.5027,0;4.345,4.4949,0;3.4752,2.9937,0;2.6054,3.4976,0;2.6098,4.4976,0;.8675,1.5027,0;0,2.0104,0;4.3494,3.4898,0;1.7379,3.0001,0;-.9029,6.3779,0;-.866,3.5104,0;.0971,6.3764,0;-1.7321,4.0104,0;1.735,2.0001,0;1.0956,5.3749,0;.8734,3.5027,0;1.0986,7.3749,0;2.0971,6.3734,0;0,3.0104,0;5.2147,2.9885,0;-2.2321,3.1444,0;-1.2321,4.8764,0;-2.5981,4.5104,0;1.0971,6.3749,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.4752,5.4988,0;-1.3012,1.7514,0;4.7776,4.7456,0;3.473,2.4937,0;-.9036,5.8779,0;-.9021,6.8779,0;-1.4029,6.3786,0;-.616,3.9434,0;-1.116,3.0774,0;.0979,6.8764,0;.0964,5.8764,0;2.1673,1.7489,0;.6622,5.1255,0;
Duplicates	CHEMBL5190176
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190176.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190176.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190176.sdf