CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188112_p7 (2530056)

Formula C₂₃H₃₄BrN₂O₂S

MW 482.5

InChIKey KWDJZROMOITGAT-HDCIQGIWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 64

Rotat_Bonds 14

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 6.63

logP 5.8657

PSA 71.16

MR 126.813

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.87434

PM7_Total_Energy_ev -4640.1778

PM7_Electronic_Energy_ev -43939.94203

PM7_Dipole_Debye 17.60184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.876

PM7_LUMO_Energy_ev -4.267

PM7_COSMO_Area_square_ang 428.73

PM7_COSMO_Volue_cubic_ang 582.16

PM7_Electron_Affinity_ev 4.267

PM7_Ionization_Energy_ev 11.876

PM7_Energy_Gap_ev 7.609

PM7_Global_Hardness_ev 3.8045

PM7_Global_Softness_ev 0.2628466289919832

PM7_Chemical_Potential_ev -8.0715

PM7_Electronigativity_ev 8.0715

PM7_Back_Donation_Energy_ev -0.951125

PM7_Electrophilicity_ev 8.562112268366409

OPENEYE_Name (4-bromophenyl)methyl-[6-[(4-butylphenyl)sulfonylamino]hexyl]ammonium

SMILES c1cc(ccc1CCCC)S(=O)(=O)NCCCCCC[NH2+]Cc2ccc(cc2)Br

Canonical_SMILES CCCCc1ccc(cc1)S(=O)(=O)NCCCCCC[NH2+]Cc1ccc(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/p+1/fC23H34BrN2O2S/h25H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/CRV:29.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCN+NOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:-.8675,.4975,0;.8675,.4975,0;7.7913,9.5104,0;8.6588,8.0079,0;-.8675,1.5027,0;.8675,1.5027,0;8.6619,10.013,0;9.5294,8.5105,0;;7.7942,8.5104,0;0,2.0104,0;9.5353,9.5156,0;-3,-1.75,0;0,-1.75,0;6.9282,8.0104,0;-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;10.4013,10.0156,0;-1.3001,.2469,0;1.3001,.2469,0;7.358,9.7598,0;8.6581,7.5079,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.6604,10.513,0;9.9616,8.2592,0;-3,-2.25,0;-3,-1.25,0;-3.5,-1.75,0;0,-2.25,0;.5,-1.75,0;7.1782,7.5774,0;6.6782,8.4434,0;-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;6.3122,7.0774,0;-.433,4.2604,0;5.8122,7.9434,0;

Duplicates CHEMBL5188112_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188112_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188112_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188112_p7.sdf

Formula	C₂₃H₃₄BrN₂O₂S
MW	482.5
InChIKey	KWDJZROMOITGAT-HDCIQGIWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	64
Rotat_Bonds	14
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	6.63
logP	5.8657
PSA	71.16
MR	126.813
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.87434
PM7_Total_Energy_ev	-4640.1778
PM7_Electronic_Energy_ev	-43939.94203
PM7_Dipole_Debye	17.60184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.876
PM7_LUMO_Energy_ev	-4.267
PM7_COSMO_Area_square_ang	428.73
PM7_COSMO_Volue_cubic_ang	582.16
PM7_Electron_Affinity_ev	4.267
PM7_Ionization_Energy_ev	11.876
PM7_Energy_Gap_ev	7.609
PM7_Global_Hardness_ev	3.8045
PM7_Global_Softness_ev	0.2628466289919832
PM7_Chemical_Potential_ev	-8.0715
PM7_Electronigativity_ev	8.0715
PM7_Back_Donation_Energy_ev	-0.951125
PM7_Electrophilicity_ev	8.562112268366409
OPENEYE_Name	(4-bromophenyl)methyl-[6-[(4-butylphenyl)sulfonylamino]hexyl]ammonium
SMILES	c1cc(ccc1CCCC)S(=O)(=O)NCCCCCC[NH2+]Cc2ccc(cc2)Br
Canonical_SMILES	CCCCc1ccc(cc1)S(=O)(=O)NCCCCCC[NH2+]Cc1ccc(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/p+1/fC23H34BrN2O2S/h25H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/CRV:29.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCN+NOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:-.8675,.4975,0;.8675,.4975,0;7.7913,9.5104,0;8.6588,8.0079,0;-.8675,1.5027,0;.8675,1.5027,0;8.6619,10.013,0;9.5294,8.5105,0;;7.7942,8.5104,0;0,2.0104,0;9.5353,9.5156,0;-3,-1.75,0;0,-1.75,0;6.9282,8.0104,0;-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;10.4013,10.0156,0;-1.3001,.2469,0;1.3001,.2469,0;7.358,9.7598,0;8.6581,7.5079,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.6604,10.513,0;9.9616,8.2592,0;-3,-2.25,0;-3,-1.25,0;-3.5,-1.75,0;0,-2.25,0;.5,-1.75,0;7.1782,7.5774,0;6.6782,8.4434,0;-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;6.3122,7.0774,0;-.433,4.2604,0;5.8122,7.9434,0;
Duplicates	CHEMBL5188112_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188112_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188112_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188112_p7.sdf