CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186046_p7 (2527868)

Formula C₁₉H₂₅BrClN₂O₂S

MW 460.84

InChIKey ZPXWVJZIJNGKRM-NRGMOMQMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 52

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 5.61

logP 5.1765

PSA 71.16

MR 112.436

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.35339

PM7_Total_Energy_ev -4293.70625

PM7_Electronic_Energy_ev -36655.72207

PM7_Dipole_Debye 16.63659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.998

PM7_LUMO_Energy_ev -4.198

PM7_COSMO_Area_square_ang 385.75

PM7_COSMO_Volue_cubic_ang 500.33

PM7_Electron_Affinity_ev 4.198

PM7_Ionization_Energy_ev 11.998

PM7_Energy_Gap_ev 7.8

PM7_Global_Hardness_ev 3.9

PM7_Global_Softness_ev 0.2564102564102564

PM7_Chemical_Potential_ev -8.098

PM7_Electronigativity_ev 8.098

PM7_Back_Donation_Energy_ev -0.975

PM7_Electrophilicity_ev 8.407385128205128

OPENEYE_Name (4-bromophenyl)methyl-[6-[(2-chlorophenyl)sulfonylamino]hexyl]ammonium

SMILES c1ccc(c(c1)S(=O)(=O)NCCCCCC[NH2+]Cc2ccc(cc2)Br)Cl

Canonical_SMILES Brc1ccc(cc1)C[NH2+]CCCCCCNS(=O)(=O)c1ccccc1Cl

InChI 1/C19H24BrClN2O2S/c20-17-11-9-16(10-12-17)15-22-13-5-1-2-6-14-23-26(24,25)19-8-4-3-7-18(19)21/h3-4,7-12,22-23H,1-2,5-6,13-15H2/p+1/fC19H25BrClN2O2S/h22H/q+1

InChI_3D 1S/C19H24BrClN2O2S/c20-17-11-9-16(10-12-17)15-22-13-5-1-2-6-14-23-26(24,25)19-8-4-3-7-18(19)21/h3-4,7-12,22-23H,1-2,5-6,13-15H2/p+1

AuxInfo 1/1/N:14,15,2,1,16,17,6,5,3,4,7,8,18,19,13,9,12,11,10,26,25,20,21,22,23,24/E:(9,10)(11,12)(24,25)/F:m/E:m/CRV:26.6/rA:51nCCCCCCCCCCCCCCCCCCCN+NOOSClBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;;s14;s14;s15;s16;s17;s13s18;s19;;;s10s21d22d23;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s20;/rC:;-.8675,.4975,0;11.2495,-1.5254,0;10.3776,-3.0254,0;.8675,.4975,0;-.8675,1.5027,0;12.1185,-2.0306,0;11.2466,-3.5306,0;10.3834,-2.0254,0;.8675,1.5027,0;0,2.0104,0;12.1215,-3.0357,0;9.5189,-1.5228,0;6.0607,.4874,0;5.1961,.9899,0;6.9252,-.0152,0;4.3316,1.4925,0;7.7898,-.5177,0;3.467,1.995,0;8.6543,-1.0203,0;2.6025,2.4976,0;1.2376,2.8676,0;2.2324,1.1326,0;1.735,2.0001,0;0,3.0104,0;12.986,-3.5383,0;0,-.5,0;-1.3001,.2469,0;11.2502,-1.0254,0;9.9435,-3.2735,0;1.3001,.2469,0;-1.3012,1.7514,0;12.5515,-1.7806,0;11.2437,-4.0306,0;9.2676,-1.9551,0;9.7701,-1.0906,0;6.312,.9196,0;5.8094,.0551,0;4.9449,.5577,0;5.4474,1.4222,0;7.1765,.4171,0;6.6739,-.4475,0;4.0803,1.0602,0;4.5829,1.9248,0;8.041,-.0855,0;7.5385,-.95,0;3.2158,1.5628,0;3.7183,2.4273,0;8.403,-1.4526,0;2.604,2.9976,0;8.9056,-.588,0;

Duplicates CHEMBL5186046_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186046_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186046_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186046_p7.sdf

Formula	C₁₉H₂₅BrClN₂O₂S
MW	460.84
InChIKey	ZPXWVJZIJNGKRM-NRGMOMQMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	52
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	5.61
logP	5.1765
PSA	71.16
MR	112.436
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.35339
PM7_Total_Energy_ev	-4293.70625
PM7_Electronic_Energy_ev	-36655.72207
PM7_Dipole_Debye	16.63659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.998
PM7_LUMO_Energy_ev	-4.198
PM7_COSMO_Area_square_ang	385.75
PM7_COSMO_Volue_cubic_ang	500.33
PM7_Electron_Affinity_ev	4.198
PM7_Ionization_Energy_ev	11.998
PM7_Energy_Gap_ev	7.8
PM7_Global_Hardness_ev	3.9
PM7_Global_Softness_ev	0.2564102564102564
PM7_Chemical_Potential_ev	-8.098
PM7_Electronigativity_ev	8.098
PM7_Back_Donation_Energy_ev	-0.975
PM7_Electrophilicity_ev	8.407385128205128
OPENEYE_Name	(4-bromophenyl)methyl-[6-[(2-chlorophenyl)sulfonylamino]hexyl]ammonium
SMILES	c1ccc(c(c1)S(=O)(=O)NCCCCCC[NH2+]Cc2ccc(cc2)Br)Cl
Canonical_SMILES	Brc1ccc(cc1)C[NH2+]CCCCCCNS(=O)(=O)c1ccccc1Cl
InChI	1/C19H24BrClN2O2S/c20-17-11-9-16(10-12-17)15-22-13-5-1-2-6-14-23-26(24,25)19-8-4-3-7-18(19)21/h3-4,7-12,22-23H,1-2,5-6,13-15H2/p+1/fC19H25BrClN2O2S/h22H/q+1
InChI_3D	1S/C19H24BrClN2O2S/c20-17-11-9-16(10-12-17)15-22-13-5-1-2-6-14-23-26(24,25)19-8-4-3-7-18(19)21/h3-4,7-12,22-23H,1-2,5-6,13-15H2/p+1
AuxInfo	1/1/N:14,15,2,1,16,17,6,5,3,4,7,8,18,19,13,9,12,11,10,26,25,20,21,22,23,24/E:(9,10)(11,12)(24,25)/F:m/E:m/CRV:26.6/rA:51nCCCCCCCCCCCCCCCCCCCN+NOOSClBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;;s14;s14;s15;s16;s17;s13s18;s19;;;s10s21d22d23;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s20;/rC:;-.8675,.4975,0;11.2495,-1.5254,0;10.3776,-3.0254,0;.8675,.4975,0;-.8675,1.5027,0;12.1185,-2.0306,0;11.2466,-3.5306,0;10.3834,-2.0254,0;.8675,1.5027,0;0,2.0104,0;12.1215,-3.0357,0;9.5189,-1.5228,0;6.0607,.4874,0;5.1961,.9899,0;6.9252,-.0152,0;4.3316,1.4925,0;7.7898,-.5177,0;3.467,1.995,0;8.6543,-1.0203,0;2.6025,2.4976,0;1.2376,2.8676,0;2.2324,1.1326,0;1.735,2.0001,0;0,3.0104,0;12.986,-3.5383,0;0,-.5,0;-1.3001,.2469,0;11.2502,-1.0254,0;9.9435,-3.2735,0;1.3001,.2469,0;-1.3012,1.7514,0;12.5515,-1.7806,0;11.2437,-4.0306,0;9.2676,-1.9551,0;9.7701,-1.0906,0;6.312,.9196,0;5.8094,.0551,0;4.9449,.5577,0;5.4474,1.4222,0;7.1765,.4171,0;6.6739,-.4475,0;4.0803,1.0602,0;4.5829,1.9248,0;8.041,-.0855,0;7.5385,-.95,0;3.2158,1.5628,0;3.7183,2.4273,0;8.403,-1.4526,0;2.604,2.9976,0;8.9056,-.588,0;
Duplicates	CHEMBL5186046_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186046_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186046_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186046_p7.sdf