CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107876 (8430)

Formula C₂₂H₁₇F₃N₂O₃S

MW 446.45

InChIKey CYZLBXSUXFXMPY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.87

logP 5.6965

PSA 66.07

MR 116.609

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.06298

PM7_Total_Energy_ev -5763.54238

PM7_Electronic_Energy_ev -45680.97003

PM7_Dipole_Debye 5.62966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.889

PM7_LUMO_Energy_ev -1.191

PM7_COSMO_Area_square_ang 391.7

PM7_COSMO_Volue_cubic_ang 483.34

PM7_Electron_Affinity_ev 1.191

PM7_Ionization_Energy_ev 9.889

PM7_Energy_Gap_ev 8.698

PM7_Global_Hardness_ev 4.349

PM7_Global_Softness_ev 0.22993791676247413

PM7_Chemical_Potential_ev -5.54

PM7_Electronigativity_ev 5.54

PM7_Back_Donation_Energy_ev -1.08725

PM7_Electrophilicity_ev 3.5285812830535757

OPENEYE_Name (1~{R})-3-benzyl-2,2-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-2$l^{6},1,3-benzothiadiazin-4-one

SMILES c1ccc(cc1)CN2C(=O)c3ccccc3N(S2(=O)=O)Cc4ccc(cc4)C(F)(F)F

Canonical_SMILES O=C1c2ccccc2N(S(=O)(=O)N1Cc1ccccc1)Cc1ccc(cc1)C(F)(F)F

InChI 1/C22H17F3N2O3S/c23-22(24,25)18-12-10-17(11-13-18)14-26-20-9-5-4-8-19(20)21(28)27(31(26,29)30)15-16-6-2-1-3-7-16/h1-13H,14-15H2

InChI_3D 1S/C22H17F3N2O3S/c23-22(24,25)18-12-10-17(11-13-18)14-26-20-9-5-4-8-19(20)21(28)27(31(26,29)30)15-16-6-2-1-3-7-16/h1-13H,14-15H2

AuxInfo 1/0/N:1,3,4,2,5,7,8,6,13,9,10,11,12,20,21,15,16,17,14,18,19,22,28,29,30,23,24,25,26,27,31/E:(2,3)(6,7)(10,11)(12,13)(23,24,25)(29,30)/CRV:31.6/rA:48cCCCCCCCCCCCCCCCCCCCCCCNNOOOFFFSHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;d9;s10;s5;d6;d7s8;s9d10;s11d12;d13s14;s14;s16;s15;s17;s18s20;s19s21;d19;;;s22;s22;s22;s23s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;/rC:7.5923,-2.3948,0;;6.7264,-2.895,0;7.5979,-1.3948,0;0,1.0057,0;.868,-.4978,0;5.8572,-2.3901,0;6.7287,-.8899,0;1.7373,4.7583,0;3.4723,4.7585,0;1.7372,5.7635,0;3.4722,5.7637,0;.868,1.5138,0;1.736,-.0012,0;5.854,-1.385,0;2.6049,4.2609,0;2.6047,6.2713,0;1.7374,1.0057,0;2.6026,-.5032,0;2.605,3.2609,0;4.9893,-.8827,0;2.6046,7.2713,0;2.6052,1.5109,0;3.4761,-.0036,0;2.5998,-1.5032,0;3.8219,1.9422,0;4.4619,.8278,0;1.6046,7.2712,0;3.6046,7.2714,0;2.6044,8.2713,0;3.4774,1.0034,0;8.0247,-2.646,0;-.4327,-.2506,0;6.7258,-3.395,0;8.032,-1.1466,0;-.4338,1.2544,0;.8677,-.9978,0;5.4243,-2.6402,0;6.7316,-.3899,0;1.3047,4.5076,0;3.905,4.5079,0;1.3035,6.0122,0;3.9059,6.0125,0;.8678,2.0138,0;3.105,3.261,0;2.105,3.2608,0;4.7381,-1.315,0;5.2405,-.4503,0;

Duplicates CHEMBL107876

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107876.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107876.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107876.sdf

Formula	C₂₂H₁₇F₃N₂O₃S
MW	446.45
InChIKey	CYZLBXSUXFXMPY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.87
logP	5.6965
PSA	66.07
MR	116.609
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.06298
PM7_Total_Energy_ev	-5763.54238
PM7_Electronic_Energy_ev	-45680.97003
PM7_Dipole_Debye	5.62966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.889
PM7_LUMO_Energy_ev	-1.191
PM7_COSMO_Area_square_ang	391.7
PM7_COSMO_Volue_cubic_ang	483.34
PM7_Electron_Affinity_ev	1.191
PM7_Ionization_Energy_ev	9.889
PM7_Energy_Gap_ev	8.698
PM7_Global_Hardness_ev	4.349
PM7_Global_Softness_ev	0.22993791676247413
PM7_Chemical_Potential_ev	-5.54
PM7_Electronigativity_ev	5.54
PM7_Back_Donation_Energy_ev	-1.08725
PM7_Electrophilicity_ev	3.5285812830535757
OPENEYE_Name	(1~{R})-3-benzyl-2,2-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-2$l^{6},1,3-benzothiadiazin-4-one
SMILES	c1ccc(cc1)CN2C(=O)c3ccccc3N(S2(=O)=O)Cc4ccc(cc4)C(F)(F)F
Canonical_SMILES	O=C1c2ccccc2N(S(=O)(=O)N1Cc1ccccc1)Cc1ccc(cc1)C(F)(F)F
InChI	1/C22H17F3N2O3S/c23-22(24,25)18-12-10-17(11-13-18)14-26-20-9-5-4-8-19(20)21(28)27(31(26,29)30)15-16-6-2-1-3-7-16/h1-13H,14-15H2
InChI_3D	1S/C22H17F3N2O3S/c23-22(24,25)18-12-10-17(11-13-18)14-26-20-9-5-4-8-19(20)21(28)27(31(26,29)30)15-16-6-2-1-3-7-16/h1-13H,14-15H2
AuxInfo	1/0/N:1,3,4,2,5,7,8,6,13,9,10,11,12,20,21,15,16,17,14,18,19,22,28,29,30,23,24,25,26,27,31/E:(2,3)(6,7)(10,11)(12,13)(23,24,25)(29,30)/CRV:31.6/rA:48cCCCCCCCCCCCCCCCCCCCCCCNNOOOFFFSHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;d9;s10;s5;d6;d7s8;s9d10;s11d12;d13s14;s14;s16;s15;s17;s18s20;s19s21;d19;;;s22;s22;s22;s23s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;/rC:7.5923,-2.3948,0;;6.7264,-2.895,0;7.5979,-1.3948,0;0,1.0057,0;.868,-.4978,0;5.8572,-2.3901,0;6.7287,-.8899,0;1.7373,4.7583,0;3.4723,4.7585,0;1.7372,5.7635,0;3.4722,5.7637,0;.868,1.5138,0;1.736,-.0012,0;5.854,-1.385,0;2.6049,4.2609,0;2.6047,6.2713,0;1.7374,1.0057,0;2.6026,-.5032,0;2.605,3.2609,0;4.9893,-.8827,0;2.6046,7.2713,0;2.6052,1.5109,0;3.4761,-.0036,0;2.5998,-1.5032,0;3.8219,1.9422,0;4.4619,.8278,0;1.6046,7.2712,0;3.6046,7.2714,0;2.6044,8.2713,0;3.4774,1.0034,0;8.0247,-2.646,0;-.4327,-.2506,0;6.7258,-3.395,0;8.032,-1.1466,0;-.4338,1.2544,0;.8677,-.9978,0;5.4243,-2.6402,0;6.7316,-.3899,0;1.3047,4.5076,0;3.905,4.5079,0;1.3035,6.0122,0;3.9059,6.0125,0;.8678,2.0138,0;3.105,3.261,0;2.105,3.2608,0;4.7381,-1.315,0;5.2405,-.4503,0;
Duplicates	CHEMBL107876
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107876.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107876.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107876.sdf