CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191193_p7 (2533489)

Formula C₁₉H₂₁F₆N₂O₄S

MW 487.45

InChIKey MBGQOACXJPYNNB-TYLGCMIXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 4.255

PSA 89.62

MR 103.486

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.72515

PM7_Total_Energy_ev -7135.47368

PM7_Electronic_Energy_ev -52807.53043

PM7_Dipole_Debye 11.83152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.362

PM7_LUMO_Energy_ev -4.215

PM7_COSMO_Area_square_ang 444.65

PM7_COSMO_Volue_cubic_ang 513.51

PM7_Electron_Affinity_ev 4.215

PM7_Ionization_Energy_ev 11.362

PM7_Energy_Gap_ev 7.147

PM7_Global_Hardness_ev 3.5735

PM7_Global_Softness_ev 0.2798376941374003

PM7_Chemical_Potential_ev -7.7885

PM7_Electronigativity_ev 7.7885

PM7_Back_Donation_Energy_ev -0.893375

PM7_Electrophilicity_ev 8.487579718763117

OPENEYE_Name 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]ethyl-[(3,4-dimethoxyphenyl)methyl]ammonium

SMILES c1cc(c(cc1C[NH2+]CCNS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)OC)OC

Canonical_SMILES COc1cc(C[NH2+]CCNS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)ccc1OC

InChI 1/C19H20F6N2O4S/c1-30-16-4-3-12(7-17(16)31-2)11-26-5-6-27-32(28,29)15-9-13(18(20,21)22)8-14(10-15)19(23,24)25/h3-4,7-10,26-27H,5-6,11H2,1-2H3/p+1/fC19H21F6N2O4S/h26H/q+1

InChI_3D 1S/C19H20F6N2O4S/c1-30-16-4-3-12(7-17(16)31-2)11-26-5-6-27-32(28,29)15-9-13(18(20,21)22)8-14(10-15)19(23,24)25/h3-4,7-10,26-27H,5-6,11H2,1-2H3/p+1

AuxInfo 1/1/N:13,14,1,2,16,17,4,3,5,6,15,7,8,9,12,10,11,18,19,26,27,28,29,30,31,20,21,22,23,24,25,32/E:(9,10)(13,14)(18,19)(20,21,22,23,24,25)(28,29)/F:m/E:m/CRV:32.6/rA:53nCCCCCCCCCCCCCCCCCCCN+NOOOOFFFFFFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d4;d3s5;s3d6;s2;s4d10;d5s6;;;s7;;s16;s8;s9;s15s16;s17;;;s10s13;s11s14;s18;s18;s18;s19;s19;s19;s12s21d22d23;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s20;s21;s20;/rC:;-.8675,.4975,0;8.67,-.0086,0;.8675,1.5027,0;7.8002,-1.51,0;6.9349,-.0062,0;.8675,.4975,0;8.6715,-1.0086,0;7.8061,.4952,0;-.8675,1.5027,0;0,2.0104,0;6.9275,-1.0113,0;-2.3886,3.3732,0;.866,3.5104,0;1.7328,-.0038,0;3.4634,-1.0063,0;4.3287,-1.5075,0;9.5375,-1.5086,0;7.809,1.4952,0;2.5981,-.505,0;5.194,-2.0088,0;6.5595,-2.3768,0;5.562,-.6433,0;-2.3856,2.3732,0;0,3.0104,0;10.0375,-.6426,0;9.0375,-2.3747,0;10.4035,-2.0086,0;6.809,1.4981,0;8.809,1.4923,0;7.8119,2.4952,0;6.0607,-1.51,0;0,-.5,0;-1.3001,.2469,0;9.1034,.2408,0;1.3012,1.7514,0;7.801,-2.01,0;6.503,.2457,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;3.2128,-1.4389,0;3.714,-.5736,0;4.5793,-1.0749,0;4.0781,-1.9402,0;2.8487,-.0724,0;5.1933,-2.5088,0;2.3475,-.9377,0;

Duplicates CHEMBL5191193_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191193_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191193_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191193_p7.sdf

Formula	C₁₉H₂₁F₆N₂O₄S
MW	487.45
InChIKey	MBGQOACXJPYNNB-TYLGCMIXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	4.255
PSA	89.62
MR	103.486
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.72515
PM7_Total_Energy_ev	-7135.47368
PM7_Electronic_Energy_ev	-52807.53043
PM7_Dipole_Debye	11.83152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.362
PM7_LUMO_Energy_ev	-4.215
PM7_COSMO_Area_square_ang	444.65
PM7_COSMO_Volue_cubic_ang	513.51
PM7_Electron_Affinity_ev	4.215
PM7_Ionization_Energy_ev	11.362
PM7_Energy_Gap_ev	7.147
PM7_Global_Hardness_ev	3.5735
PM7_Global_Softness_ev	0.2798376941374003
PM7_Chemical_Potential_ev	-7.7885
PM7_Electronigativity_ev	7.7885
PM7_Back_Donation_Energy_ev	-0.893375
PM7_Electrophilicity_ev	8.487579718763117
OPENEYE_Name	2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]ethyl-[(3,4-dimethoxyphenyl)methyl]ammonium
SMILES	c1cc(c(cc1C[NH2+]CCNS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)OC)OC
Canonical_SMILES	COc1cc(C[NH2+]CCNS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)ccc1OC
InChI	1/C19H20F6N2O4S/c1-30-16-4-3-12(7-17(16)31-2)11-26-5-6-27-32(28,29)15-9-13(18(20,21)22)8-14(10-15)19(23,24)25/h3-4,7-10,26-27H,5-6,11H2,1-2H3/p+1/fC19H21F6N2O4S/h26H/q+1
InChI_3D	1S/C19H20F6N2O4S/c1-30-16-4-3-12(7-17(16)31-2)11-26-5-6-27-32(28,29)15-9-13(18(20,21)22)8-14(10-15)19(23,24)25/h3-4,7-10,26-27H,5-6,11H2,1-2H3/p+1
AuxInfo	1/1/N:13,14,1,2,16,17,4,3,5,6,15,7,8,9,12,10,11,18,19,26,27,28,29,30,31,20,21,22,23,24,25,32/E:(9,10)(13,14)(18,19)(20,21,22,23,24,25)(28,29)/F:m/E:m/CRV:32.6/rA:53nCCCCCCCCCCCCCCCCCCCN+NOOOOFFFFFFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d4;d3s5;s3d6;s2;s4d10;d5s6;;;s7;;s16;s8;s9;s15s16;s17;;;s10s13;s11s14;s18;s18;s18;s19;s19;s19;s12s21d22d23;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s20;s21;s20;/rC:;-.8675,.4975,0;8.67,-.0086,0;.8675,1.5027,0;7.8002,-1.51,0;6.9349,-.0062,0;.8675,.4975,0;8.6715,-1.0086,0;7.8061,.4952,0;-.8675,1.5027,0;0,2.0104,0;6.9275,-1.0113,0;-2.3886,3.3732,0;.866,3.5104,0;1.7328,-.0038,0;3.4634,-1.0063,0;4.3287,-1.5075,0;9.5375,-1.5086,0;7.809,1.4952,0;2.5981,-.505,0;5.194,-2.0088,0;6.5595,-2.3768,0;5.562,-.6433,0;-2.3856,2.3732,0;0,3.0104,0;10.0375,-.6426,0;9.0375,-2.3747,0;10.4035,-2.0086,0;6.809,1.4981,0;8.809,1.4923,0;7.8119,2.4952,0;6.0607,-1.51,0;0,-.5,0;-1.3001,.2469,0;9.1034,.2408,0;1.3012,1.7514,0;7.801,-2.01,0;6.503,.2457,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;3.2128,-1.4389,0;3.714,-.5736,0;4.5793,-1.0749,0;4.0781,-1.9402,0;2.8487,-.0724,0;5.1933,-2.5088,0;2.3475,-.9377,0;
Duplicates	CHEMBL5191193_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191193_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191193_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191193_p7.sdf