CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188112_p0 (2530055)

Formula C₂₃H₃₃BrN₂O₂S

MW 481.49

InChIKey KWDJZROMOITGAT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 14

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 6.63

logP 7.2828

PSA 66.58

MR 125.555

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.77064

PM7_Total_Energy_ev -4633.05366

PM7_Electronic_Energy_ev -43462.16279

PM7_Dipole_Debye 8.53066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.36

PM7_LUMO_Energy_ev -0.424

PM7_COSMO_Area_square_ang 421.79

PM7_COSMO_Volue_cubic_ang 572.86

PM7_Electron_Affinity_ev 0.424

PM7_Ionization_Energy_ev 9.36

PM7_Energy_Gap_ev 8.936

PM7_Global_Hardness_ev 4.468

PM7_Global_Softness_ev 0.22381378692927484

PM7_Chemical_Potential_ev -4.892

PM7_Electronigativity_ev 4.892

PM7_Back_Donation_Energy_ev -1.117

PM7_Electrophilicity_ev 2.678118173679499

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

SMILES c1cc(ccc1CCCC)S(=O)(=O)NCCCCCCNCc2ccc(cc2)Br

Canonical_SMILES CCCCc1ccc(cc1)S(=O)(=O)NCCCCCCNCc1ccc(cc1)Br

InChI 1/C23H33BrN2O2S/c1-2-3-8-20-11-15-23(16-12-20)29(27,28)26-18-7-5-4-6-17-25-19-21-9-13-22(24)14-10-21/h9-16,25-26H,2-8,17-19H2,1H3

InChI_3D 1S/C23H33BrN2O2S/c1-2-3-8-20-11-15-23(16-12-20)29(27,28)26-18-7-5-4-6-17-25-19-21-9-13-22(24)14-10-21/h9-16,25-26H,2-8,17-19H2,1H3

AuxInfo 1/0/N:13,16,17,18,19,20,21,14,3,4,1,2,7,8,5,6,22,23,15,9,10,12,11,29,24,25,26,27,28/E:(9,10)(11,12)(13,14)(15,16)(27,28)/CRV:29.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNNOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9;s10;s13;s14s16;;s18;s18;s19;s20;s21;s15s22;s23;;;s11s25d26d27;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;/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;-3,-1.75,0;0,-1.75,0;6.9282,7.0104,0;-2,-1.75,0;-1,-1.75,0;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;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;-3,-2.25,0;-3,-1.25,0;-3.5,-1.75,0;0,-2.25,0;.5,-1.75,0;6.6782,6.5774,0;7.1782,7.4434,0;-2,-1.25,0;-2,-2.25,0;-1,-2.25,0;-1,-1.25,0;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 CHEMBL5188112_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188112_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188112_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188112_p0.sdf

Formula	C₂₃H₃₃BrN₂O₂S
MW	481.49
InChIKey	KWDJZROMOITGAT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	14
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	6.63
logP	7.2828
PSA	66.58
MR	125.555
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.77064
PM7_Total_Energy_ev	-4633.05366
PM7_Electronic_Energy_ev	-43462.16279
PM7_Dipole_Debye	8.53066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.36
PM7_LUMO_Energy_ev	-0.424
PM7_COSMO_Area_square_ang	421.79
PM7_COSMO_Volue_cubic_ang	572.86
PM7_Electron_Affinity_ev	0.424
PM7_Ionization_Energy_ev	9.36
PM7_Energy_Gap_ev	8.936
PM7_Global_Hardness_ev	4.468
PM7_Global_Softness_ev	0.22381378692927484
PM7_Chemical_Potential_ev	-4.892
PM7_Electronigativity_ev	4.892
PM7_Back_Donation_Energy_ev	-1.117
PM7_Electrophilicity_ev	2.678118173679499
OPENEYE_Name	~{N}-[6-[(4-bromophenyl)methylamino]hexyl]-4-butyl-benzenesulfonamide
SMILES	c1cc(ccc1CCCC)S(=O)(=O)NCCCCCCNCc2ccc(cc2)Br
Canonical_SMILES	CCCCc1ccc(cc1)S(=O)(=O)NCCCCCCNCc1ccc(cc1)Br
InChI	1/C23H33BrN2O2S/c1-2-3-8-20-11-15-23(16-12-20)29(27,28)26-18-7-5-4-6-17-25-19-21-9-13-22(24)14-10-21/h9-16,25-26H,2-8,17-19H2,1H3
InChI_3D	1S/C23H33BrN2O2S/c1-2-3-8-20-11-15-23(16-12-20)29(27,28)26-18-7-5-4-6-17-25-19-21-9-13-22(24)14-10-21/h9-16,25-26H,2-8,17-19H2,1H3
AuxInfo	1/0/N:13,16,17,18,19,20,21,14,3,4,1,2,7,8,5,6,22,23,15,9,10,12,11,29,24,25,26,27,28/E:(9,10)(11,12)(13,14)(15,16)(27,28)/CRV:29.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNNOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9;s10;s13;s14s16;;s18;s18;s19;s20;s21;s15s22;s23;;;s11s25d26d27;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;/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;-3,-1.75,0;0,-1.75,0;6.9282,7.0104,0;-2,-1.75,0;-1,-1.75,0;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;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;-3,-2.25,0;-3,-1.25,0;-3.5,-1.75,0;0,-2.25,0;.5,-1.75,0;6.6782,6.5774,0;7.1782,7.4434,0;-2,-1.25,0;-2,-2.25,0;-1,-2.25,0;-1,-1.25,0;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	CHEMBL5188112_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188112_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188112_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188112_p0.sdf