CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189452_p0 (2531525)

Formula C₂₁H₂₄F₆N₂O₂S

MW 482.49

InChIKey QVNFKVCYCJVJPP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.6

logP 6.9524

PSA 66.58

MR 108.514

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -358.62022

PM7_Total_Energy_ev -6838.38239

PM7_Electronic_Energy_ev -49523.31605

PM7_Dipole_Debye 3.35703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.326

PM7_LUMO_Energy_ev -1.626

PM7_COSMO_Area_square_ang 467.77

PM7_COSMO_Volue_cubic_ang 534.01

PM7_Electron_Affinity_ev 1.626

PM7_Ionization_Energy_ev 9.326

PM7_Energy_Gap_ev 7.7

PM7_Global_Hardness_ev 3.85

PM7_Global_Softness_ev 0.2597402597402597

PM7_Chemical_Potential_ev -5.476

PM7_Electronigativity_ev 5.476

PM7_Back_Donation_Energy_ev -0.9625

PM7_Electrophilicity_ev 3.8943605194805193

OPENEYE_Name ~{N}-[2-[(4-~{tert}-butylphenyl)methylamino]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide

SMILES c1cc(ccc1CNCCNS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(C)(C)C

Canonical_SMILES O=S(=O)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NCCNCc1ccc(cc1)C(C)(C)C

InChI 1/C21H24F6N2O2S/c1-19(2,3)15-6-4-14(5-7-15)13-28-8-9-29-32(30,31)18-11-16(20(22,23)24)10-17(12-18)21(25,26)27/h4-7,10-12,28-29H,8-9,13H2,1-3H3

InChI_3D 1S/C21H24F6N2O2S/c1-19(2,3)15-6-4-14(5-7-15)13-28-8-9-29-32(30,31)18-11-16(20(22,23)24)10-17(12-18)21(25,26)27/h4-7,10-12,28-29H,8-9,13H2,1-3H3

AuxInfo 1/0/N:13,14,15,1,2,3,4,17,18,5,6,7,16,8,9,10,11,12,19,20,21,26,27,28,29,30,31,22,23,24,25,32/E:(1,2,3)(4,5)(6,7)(11,12)(16,17)(20,21)(22,23,24,25,26,27)(30,31)/CRV:32.6/rA:56nCCCCCCCCCCCCCCCCCCCCCNNOOFFFFFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5d7;d6s7;;;;s8;;s17;s9s13s14s15;s10;s11;s16s17;s18;;;s20;s20;s20;s21;s21;s21;s12s23d24d25;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.0712,-1.4948,0;5.2036,-2.9974,0;4.3361,-1.4949,0;;0,2.0104,0;6.0741,-2.4948,0;5.2066,-.9923,0;4.3301,-2.5,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,-1,0;.866,-2.5,0;1.7321,-3,0;0,3.0104,0;6.9408,-2.9936,0;5.208,.0077,0;0,-2,0;2.5981,-3.5,0;3.9641,-3.866,0;2.9641,-2.134,0;7.4396,-2.1268,0;6.4421,-3.8603,0;7.8076,-3.4923,0;4.208,.0092,0;6.208,.0063,0;5.2095,1.0077,0;3.4641,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.5042,-1.2448,0;5.205,-3.4974,0;3.9038,-1.2436,0;-.5,4.0104,0;.5,4.0104,0;0,4.5104,0;-1,2.5104,0;-1.5,3.0104,0;-1,3.5104,0;1,3.5104,0;1,2.5104,0;1.5,3.0104,0;.5,-1,0;-.5,-1,0;.616,-2.933,0;1.116,-2.067,0;1.9821,-2.567,0;1.4821,-3.433,0;-.433,-2.25,0;2.5981,-4,0;

Duplicates CHEMBL5189452_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189452_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189452_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189452_p0.sdf

Formula	C₂₁H₂₄F₆N₂O₂S
MW	482.49
InChIKey	QVNFKVCYCJVJPP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.6
logP	6.9524
PSA	66.58
MR	108.514
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-358.62022
PM7_Total_Energy_ev	-6838.38239
PM7_Electronic_Energy_ev	-49523.31605
PM7_Dipole_Debye	3.35703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.326
PM7_LUMO_Energy_ev	-1.626
PM7_COSMO_Area_square_ang	467.77
PM7_COSMO_Volue_cubic_ang	534.01
PM7_Electron_Affinity_ev	1.626
PM7_Ionization_Energy_ev	9.326
PM7_Energy_Gap_ev	7.7
PM7_Global_Hardness_ev	3.85
PM7_Global_Softness_ev	0.2597402597402597
PM7_Chemical_Potential_ev	-5.476
PM7_Electronigativity_ev	5.476
PM7_Back_Donation_Energy_ev	-0.9625
PM7_Electrophilicity_ev	3.8943605194805193
OPENEYE_Name	~{N}-[2-[(4-~{tert}-butylphenyl)methylamino]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILES	c1cc(ccc1CNCCNS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(C)(C)C
Canonical_SMILES	O=S(=O)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NCCNCc1ccc(cc1)C(C)(C)C
InChI	1/C21H24F6N2O2S/c1-19(2,3)15-6-4-14(5-7-15)13-28-8-9-29-32(30,31)18-11-16(20(22,23)24)10-17(12-18)21(25,26)27/h4-7,10-12,28-29H,8-9,13H2,1-3H3
InChI_3D	1S/C21H24F6N2O2S/c1-19(2,3)15-6-4-14(5-7-15)13-28-8-9-29-32(30,31)18-11-16(20(22,23)24)10-17(12-18)21(25,26)27/h4-7,10-12,28-29H,8-9,13H2,1-3H3
AuxInfo	1/0/N:13,14,15,1,2,3,4,17,18,5,6,7,16,8,9,10,11,12,19,20,21,26,27,28,29,30,31,22,23,24,25,32/E:(1,2,3)(4,5)(6,7)(11,12)(16,17)(20,21)(22,23,24,25,26,27)(30,31)/CRV:32.6/rA:56nCCCCCCCCCCCCCCCCCCCCCNNOOFFFFFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5d7;d6s7;;;;s8;;s17;s9s13s14s15;s10;s11;s16s17;s18;;;s20;s20;s20;s21;s21;s21;s12s23d24d25;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.0712,-1.4948,0;5.2036,-2.9974,0;4.3361,-1.4949,0;;0,2.0104,0;6.0741,-2.4948,0;5.2066,-.9923,0;4.3301,-2.5,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,-1,0;.866,-2.5,0;1.7321,-3,0;0,3.0104,0;6.9408,-2.9936,0;5.208,.0077,0;0,-2,0;2.5981,-3.5,0;3.9641,-3.866,0;2.9641,-2.134,0;7.4396,-2.1268,0;6.4421,-3.8603,0;7.8076,-3.4923,0;4.208,.0092,0;6.208,.0063,0;5.2095,1.0077,0;3.4641,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.5042,-1.2448,0;5.205,-3.4974,0;3.9038,-1.2436,0;-.5,4.0104,0;.5,4.0104,0;0,4.5104,0;-1,2.5104,0;-1.5,3.0104,0;-1,3.5104,0;1,3.5104,0;1,2.5104,0;1.5,3.0104,0;.5,-1,0;-.5,-1,0;.616,-2.933,0;1.116,-2.067,0;1.9821,-2.567,0;1.4821,-3.433,0;-.433,-2.25,0;2.5981,-4,0;
Duplicates	CHEMBL5189452_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189452_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189452_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189452_p0.sdf