CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197533_p7 (2540407)

Formula C₂₀H₂₅BrF₃N₂O₂S

MW 494.39

InChIKey KKGCYFCJJMJLTA-JWOGYTFDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 11

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.9

logP 5.5419

PSA 71.16

MR 112.428

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.74665

PM7_Total_Energy_ev -5546.84584

PM7_Electronic_Energy_ev -46626.31532

PM7_Dipole_Debye 15.06863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.495

PM7_LUMO_Energy_ev -4.149

PM7_COSMO_Area_square_ang 393.18

PM7_COSMO_Volue_cubic_ang 530.52

PM7_Electron_Affinity_ev 4.149

PM7_Ionization_Energy_ev 12.495

PM7_Energy_Gap_ev 8.346

PM7_Global_Hardness_ev 4.173

PM7_Global_Softness_ev 0.23963575365444525

PM7_Chemical_Potential_ev -8.322

PM7_Electronigativity_ev 8.322

PM7_Back_Donation_Energy_ev -1.04325

PM7_Electrophilicity_ev 8.298069015097052

OPENEYE_Name (4-bromophenyl)methyl-[6-[[3-(trifluoromethyl)phenyl]sulfonylamino]hexyl]ammonium

SMILES c1cc(cc(c1)S(=O)(=O)NCCCCCC[NH2+]Cc2ccc(cc2)Br)C(F)(F)F

Canonical_SMILES Brc1ccc(cc1)C[NH2+]CCCCCCNS(=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/p+1/fC20H25BrF3N2O2S/h25H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/CRV:29.6/rA:54nCCCCCCCCCCCCCCCCCCCCN+NOOFFFSBrHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:-.8675,.4975,0;;7.7913,9.5104,0;8.6588,8.0079,0;-.8675,1.5027,0;8.6619,10.013,0;9.5294,8.5105,0;.8675,1.5027,0;7.7942,8.5104,0;.8675,.4975,0;0,2.0104,0;9.5353,9.5156,0;6.9282,8.0104,0;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;10.4013,10.0156,0;-1.3001,.2469,0;0,-.5,0;7.358,9.7598,0;8.6581,7.5079,0;-1.3012,1.7514,0;8.6604,10.513,0;9.9616,8.2592,0;1.3012,1.7514,0;7.1782,7.5774,0;6.6782,8.4434,0;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;6.3122,7.0774,0;-.433,4.2604,0;5.8122,7.9434,0;

Duplicates CHEMBL5197533_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197533_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197533_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197533_p7.sdf

Formula	C₂₀H₂₅BrF₃N₂O₂S
MW	494.39
InChIKey	KKGCYFCJJMJLTA-JWOGYTFDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	11
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.9
logP	5.5419
PSA	71.16
MR	112.428
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.74665
PM7_Total_Energy_ev	-5546.84584
PM7_Electronic_Energy_ev	-46626.31532
PM7_Dipole_Debye	15.06863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.495
PM7_LUMO_Energy_ev	-4.149
PM7_COSMO_Area_square_ang	393.18
PM7_COSMO_Volue_cubic_ang	530.52
PM7_Electron_Affinity_ev	4.149
PM7_Ionization_Energy_ev	12.495
PM7_Energy_Gap_ev	8.346
PM7_Global_Hardness_ev	4.173
PM7_Global_Softness_ev	0.23963575365444525
PM7_Chemical_Potential_ev	-8.322
PM7_Electronigativity_ev	8.322
PM7_Back_Donation_Energy_ev	-1.04325
PM7_Electrophilicity_ev	8.298069015097052
OPENEYE_Name	(4-bromophenyl)methyl-[6-[[3-(trifluoromethyl)phenyl]sulfonylamino]hexyl]ammonium
SMILES	c1cc(cc(c1)S(=O)(=O)NCCCCCC[NH2+]Cc2ccc(cc2)Br)C(F)(F)F
Canonical_SMILES	Brc1ccc(cc1)C[NH2+]CCCCCCNS(=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/p+1/fC20H25BrF3N2O2S/h25H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/CRV:29.6/rA:54nCCCCCCCCCCCCCCCCCCCCN+NOOFFFSBrHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:-.8675,.4975,0;;7.7913,9.5104,0;8.6588,8.0079,0;-.8675,1.5027,0;8.6619,10.013,0;9.5294,8.5105,0;.8675,1.5027,0;7.7942,8.5104,0;.8675,.4975,0;0,2.0104,0;9.5353,9.5156,0;6.9282,8.0104,0;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;10.4013,10.0156,0;-1.3001,.2469,0;0,-.5,0;7.358,9.7598,0;8.6581,7.5079,0;-1.3012,1.7514,0;8.6604,10.513,0;9.9616,8.2592,0;1.3012,1.7514,0;7.1782,7.5774,0;6.6782,8.4434,0;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;6.3122,7.0774,0;-.433,4.2604,0;5.8122,7.9434,0;
Duplicates	CHEMBL5197533_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197533_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197533_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197533_p7.sdf