CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197533_p0 (2540406)

Formula C₂₀H₂₄BrF₃N₂O₂S

MW 493.39

InChIKey KKGCYFCJJMJLTA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 11

Unbranched_Chain 9

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 5.9

logP 6.959

PSA 66.58

MR 111.17

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.78671

PM7_Total_Energy_ev -5539.82597

PM7_Electronic_Energy_ev -45967.62769

PM7_Dipole_Debye 5.75523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.269

PM7_LUMO_Energy_ev -0.953

PM7_COSMO_Area_square_ang 389.75

PM7_COSMO_Volue_cubic_ang 529.25

PM7_Electron_Affinity_ev 0.953

PM7_Ionization_Energy_ev 9.269

PM7_Energy_Gap_ev 8.316

PM7_Global_Hardness_ev 4.158

PM7_Global_Softness_ev 0.2405002405002405

PM7_Chemical_Potential_ev -5.111

PM7_Electronigativity_ev 5.111

PM7_Back_Donation_Energy_ev -1.0395

PM7_Electrophilicity_ev 3.1412122414622416

OPENEYE_Name ~{N}-[6-[(4-bromophenyl)methylamino]hexyl]-3-(trifluoromethyl)benzenesulfonamide

SMILES c1cc(cc(c1)S(=O)(=O)NCCCCCCNCc2ccc(cc2)Br)C(F)(F)F

Canonical_SMILES Brc1ccc(cc1)CNCCCCCCNS(=O)(=O)c1cccc(c1)C(F)(F)F

InChI 1/C20H24BrF3N2O2S/c21-18-10-8-16(9-11-18)15-25-12-3-1-2-4-13-26-29(27,28)19-7-5-6-17(14-19)20(22,23)24/h5-11,14,25-26H,1-4,12-13,15H2

InChI_3D 1S/C20H24BrF3N2O2S/c21-18-10-8-16(9-11-18)15-25-12-3-1-2-4-13-26-29(27,28)19-7-5-6-17(14-19)20(22,23)24/h5-11,14,25-26H,1-4,12-13,15H2

AuxInfo 1/0/N:14,15,16,17,1,2,5,3,4,6,7,18,19,8,13,9,10,12,11,20,29,25,26,27,21,22,23,24,28/E:(8,9)(10,11)(22,23,24)(27,28)/CRV:29.6/rA:53nCCCCCCCCCCCCCCCCCCCCNNOOFFFSBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8;d5s8;s6d7;s9;;s14;s14;s15;s16;s17;s10;s13s18;s19;;;s20;s20;s20;s11s22d23d24;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;/rC:-.8675,.4975,0;;8.6588,7.0129,0;7.7913,5.5104,0;-.8675,1.5027,0;9.5294,6.5103,0;8.6619,5.0078,0;.8675,1.5027,0;7.7942,6.5104,0;.8675,.4975,0;0,2.0104,0;9.5353,5.5052,0;6.9282,7.0104,0;3.4641,6.0104,0;2.5981,5.5104,0;4.3301,6.5104,0;1.7321,5.0104,0;5.1962,7.0104,0;.866,4.5104,0;1.7328,-.0038,0;6.0622,7.5104,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;0,3.0104,0;10.4013,5.0052,0;-1.3001,.2469,0;0,-.5,0;8.6581,7.5129,0;7.3579,5.261,0;-1.3012,1.7514,0;9.9616,6.7616,0;8.6604,4.5078,0;1.3012,1.7514,0;6.6782,6.5774,0;7.1782,7.4434,0;3.2141,6.4434,0;3.7141,5.5774,0;2.8481,5.0774,0;2.3481,5.9434,0;4.0801,6.9434,0;4.5801,6.0774,0;1.9821,4.5774,0;1.4821,5.4434,0;4.9462,7.4434,0;5.4462,6.5774,0;1.116,4.0774,0;.616,4.9434,0;6.0622,8.0104,0;-.433,4.2604,0;

Duplicates CHEMBL5197533_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197533_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197533_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197533_p0.sdf

Formula	C₂₀H₂₄BrF₃N₂O₂S
MW	493.39
InChIKey	KKGCYFCJJMJLTA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	11
Unbranched_Chain	9
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	5.9
logP	6.959
PSA	66.58
MR	111.17
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.78671
PM7_Total_Energy_ev	-5539.82597
PM7_Electronic_Energy_ev	-45967.62769
PM7_Dipole_Debye	5.75523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.269
PM7_LUMO_Energy_ev	-0.953
PM7_COSMO_Area_square_ang	389.75
PM7_COSMO_Volue_cubic_ang	529.25
PM7_Electron_Affinity_ev	0.953
PM7_Ionization_Energy_ev	9.269
PM7_Energy_Gap_ev	8.316
PM7_Global_Hardness_ev	4.158
PM7_Global_Softness_ev	0.2405002405002405
PM7_Chemical_Potential_ev	-5.111
PM7_Electronigativity_ev	5.111
PM7_Back_Donation_Energy_ev	-1.0395
PM7_Electrophilicity_ev	3.1412122414622416
OPENEYE_Name	~{N}-[6-[(4-bromophenyl)methylamino]hexyl]-3-(trifluoromethyl)benzenesulfonamide
SMILES	c1cc(cc(c1)S(=O)(=O)NCCCCCCNCc2ccc(cc2)Br)C(F)(F)F
Canonical_SMILES	Brc1ccc(cc1)CNCCCCCCNS(=O)(=O)c1cccc(c1)C(F)(F)F
InChI	1/C20H24BrF3N2O2S/c21-18-10-8-16(9-11-18)15-25-12-3-1-2-4-13-26-29(27,28)19-7-5-6-17(14-19)20(22,23)24/h5-11,14,25-26H,1-4,12-13,15H2
InChI_3D	1S/C20H24BrF3N2O2S/c21-18-10-8-16(9-11-18)15-25-12-3-1-2-4-13-26-29(27,28)19-7-5-6-17(14-19)20(22,23)24/h5-11,14,25-26H,1-4,12-13,15H2
AuxInfo	1/0/N:14,15,16,17,1,2,5,3,4,6,7,18,19,8,13,9,10,12,11,20,29,25,26,27,21,22,23,24,28/E:(8,9)(10,11)(22,23,24)(27,28)/CRV:29.6/rA:53nCCCCCCCCCCCCCCCCCCCCNNOOFFFSBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8;d5s8;s6d7;s9;;s14;s14;s15;s16;s17;s10;s13s18;s19;;;s20;s20;s20;s11s22d23d24;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;/rC:-.8675,.4975,0;;8.6588,7.0129,0;7.7913,5.5104,0;-.8675,1.5027,0;9.5294,6.5103,0;8.6619,5.0078,0;.8675,1.5027,0;7.7942,6.5104,0;.8675,.4975,0;0,2.0104,0;9.5353,5.5052,0;6.9282,7.0104,0;3.4641,6.0104,0;2.5981,5.5104,0;4.3301,6.5104,0;1.7321,5.0104,0;5.1962,7.0104,0;.866,4.5104,0;1.7328,-.0038,0;6.0622,7.5104,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;0,3.0104,0;10.4013,5.0052,0;-1.3001,.2469,0;0,-.5,0;8.6581,7.5129,0;7.3579,5.261,0;-1.3012,1.7514,0;9.9616,6.7616,0;8.6604,4.5078,0;1.3012,1.7514,0;6.6782,6.5774,0;7.1782,7.4434,0;3.2141,6.4434,0;3.7141,5.5774,0;2.8481,5.0774,0;2.3481,5.9434,0;4.0801,6.9434,0;4.5801,6.0774,0;1.9821,4.5774,0;1.4821,5.4434,0;4.9462,7.4434,0;5.4462,6.5774,0;1.116,4.0774,0;.616,4.9434,0;6.0622,8.0104,0;-.433,4.2604,0;
Duplicates	CHEMBL5197533_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197533_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197533_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197533_p0.sdf