CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186725_p0 (2528595)

Formula C₂₂H₃₁BrN₂O₂S

MW 467.46

InChIKey KCEPEGUGYJEAKQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 12

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 6.07

logP 7.0636

PSA 66.58

MR 120.748

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.80602

PM7_Total_Energy_ev -4482.96071

PM7_Electronic_Energy_ev -40348.27999

PM7_Dipole_Debye 8.09524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.349

PM7_LUMO_Energy_ev -0.424

PM7_COSMO_Area_square_ang 426.22

PM7_COSMO_Volue_cubic_ang 554.84

PM7_Electron_Affinity_ev 0.424

PM7_Ionization_Energy_ev 9.349

PM7_Energy_Gap_ev 8.925

PM7_Global_Hardness_ev 4.4625

PM7_Global_Softness_ev 0.22408963585434175

PM7_Chemical_Potential_ev -4.8865

PM7_Electronigativity_ev 4.8865

PM7_Back_Donation_Energy_ev -1.115625

PM7_Electrophilicity_ev 2.675392969187675

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

SMILES c1cc(ccc1C(C)C)S(=O)(=O)NCCCCCCNCc2ccc(cc2)Br

Canonical_SMILES Brc1ccc(cc1)CNCCCCCCNS(=O)(=O)c1ccc(cc1)C(C)C

InChI 1/C22H31BrN2O2S/c1-18(2)20-9-13-22(14-10-20)28(26,27)25-16-6-4-3-5-15-24-17-19-7-11-21(23)12-8-19/h7-14,18,24-25H,3-6,15-17H2,1-2H3

InChI_3D 1S/C22H31BrN2O2S/c1-18(2)20-9-13-22(14-10-20)28(26,27)25-16-6-4-3-5-15-24-17-19-7-11-21(23)12-8-19/h7-14,18,24-25H,3-6,15-17H2,1-2H3

AuxInfo 1/0/N:13,14,16,17,18,19,3,4,1,2,7,8,5,6,20,21,15,22,9,10,12,11,28,23,24,25,26,27/E:(1,2)(7,8)(9,10)(11,12)(13,14)(26,27)/CRV:28.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s3d4;s1d2;s5d6;s7d8;;;s9;;s16;s16;s17;s18;s19;s10s13s14;s15s20;s21;;;s11s24d25d26;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;8.6588,7.0129,0;7.7913,5.5104,0;-.8675,1.5027,0;.8675,1.5027,0;9.5294,6.5103,0;8.6619,5.0078,0;7.7942,6.5104,0;;0,2.0104,0;9.5353,5.5052,0;1,-1,0;-1,-1,0;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;0,-1,0;6.0622,7.5104,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;10.4013,5.0052,0;-1.3001,.2469,0;1.3001,.2469,0;8.6581,7.5129,0;7.3579,5.261,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.9616,6.7616,0;8.6604,4.5078,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;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;0,-1.5,0;6.0622,8.0104,0;-.433,4.2604,0;

Duplicates CHEMBL5186725_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186725_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186725_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186725_p0.sdf

Formula	C₂₂H₃₁BrN₂O₂S
MW	467.46
InChIKey	KCEPEGUGYJEAKQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	12
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	6.07
logP	7.0636
PSA	66.58
MR	120.748
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.80602
PM7_Total_Energy_ev	-4482.96071
PM7_Electronic_Energy_ev	-40348.27999
PM7_Dipole_Debye	8.09524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.349
PM7_LUMO_Energy_ev	-0.424
PM7_COSMO_Area_square_ang	426.22
PM7_COSMO_Volue_cubic_ang	554.84
PM7_Electron_Affinity_ev	0.424
PM7_Ionization_Energy_ev	9.349
PM7_Energy_Gap_ev	8.925
PM7_Global_Hardness_ev	4.4625
PM7_Global_Softness_ev	0.22408963585434175
PM7_Chemical_Potential_ev	-4.8865
PM7_Electronigativity_ev	4.8865
PM7_Back_Donation_Energy_ev	-1.115625
PM7_Electrophilicity_ev	2.675392969187675
OPENEYE_Name	~{N}-[6-[(4-bromophenyl)methylamino]hexyl]-4-isopropyl-benzenesulfonamide
SMILES	c1cc(ccc1C(C)C)S(=O)(=O)NCCCCCCNCc2ccc(cc2)Br
Canonical_SMILES	Brc1ccc(cc1)CNCCCCCCNS(=O)(=O)c1ccc(cc1)C(C)C
InChI	1/C22H31BrN2O2S/c1-18(2)20-9-13-22(14-10-20)28(26,27)25-16-6-4-3-5-15-24-17-19-7-11-21(23)12-8-19/h7-14,18,24-25H,3-6,15-17H2,1-2H3
InChI_3D	1S/C22H31BrN2O2S/c1-18(2)20-9-13-22(14-10-20)28(26,27)25-16-6-4-3-5-15-24-17-19-7-11-21(23)12-8-19/h7-14,18,24-25H,3-6,15-17H2,1-2H3
AuxInfo	1/0/N:13,14,16,17,18,19,3,4,1,2,7,8,5,6,20,21,15,22,9,10,12,11,28,23,24,25,26,27/E:(1,2)(7,8)(9,10)(11,12)(13,14)(26,27)/CRV:28.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s3d4;s1d2;s5d6;s7d8;;;s9;;s16;s16;s17;s18;s19;s10s13s14;s15s20;s21;;;s11s24d25d26;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;8.6588,7.0129,0;7.7913,5.5104,0;-.8675,1.5027,0;.8675,1.5027,0;9.5294,6.5103,0;8.6619,5.0078,0;7.7942,6.5104,0;;0,2.0104,0;9.5353,5.5052,0;1,-1,0;-1,-1,0;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;0,-1,0;6.0622,7.5104,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;10.4013,5.0052,0;-1.3001,.2469,0;1.3001,.2469,0;8.6581,7.5129,0;7.3579,5.261,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.9616,6.7616,0;8.6604,4.5078,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;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;0,-1.5,0;6.0622,8.0104,0;-.433,4.2604,0;
Duplicates	CHEMBL5186725_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186725_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186725_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186725_p0.sdf