CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186046_p0 (2527867)

Formula C₁₉H₂₄BrClN₂O₂S

MW 459.83

InChIKey ZPXWVJZIJNGKRM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 11

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 5.61

logP 6.5936

PSA 66.58

MR 111.178

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.21667

PM7_Total_Energy_ev -4286.4518

PM7_Electronic_Energy_ev -36213.22929

PM7_Dipole_Debye 7.70497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.338

PM7_LUMO_Energy_ev -0.767

PM7_COSMO_Area_square_ang 384.44

PM7_COSMO_Volue_cubic_ang 501.36

PM7_Electron_Affinity_ev 0.767

PM7_Ionization_Energy_ev 9.338

PM7_Energy_Gap_ev 8.571

PM7_Global_Hardness_ev 4.2855

PM7_Global_Softness_ev 0.2333450005833625

PM7_Chemical_Potential_ev -5.0525

PM7_Electronigativity_ev 5.0525

PM7_Back_Donation_Energy_ev -1.071375

PM7_Electrophilicity_ev 2.9783871485240927

OPENEYE_Name ~{N}-[6-[(4-bromophenyl)methylamino]hexyl]-2-chloro-benzenesulfonamide

SMILES c1ccc(c(c1)S(=O)(=O)NCCCCCCNCc2ccc(cc2)Br)Cl

Canonical_SMILES Brc1ccc(cc1)CNCCCCCCNS(=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

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

AuxInfo 1/0/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)/CRV:26.6/rA:50nCCCCCCCCCCCCCCCCCCCNNOOSClBrHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;9.5144,-3.5203,0;7.7795,-3.5152,0;.8675,.4975,0;-.8675,1.5027,0;9.5115,-4.5255,0;7.7765,-4.5204,0;8.6484,-3.0203,0;.8675,1.5027,0;0,2.0104,0;8.6425,-5.0307,0;8.6514,-2.0203,0;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;8.6395,-6.0307,0;0,-.5,0;-1.3001,.2469,0;9.9478,-3.271,0;7.3475,-3.2633,0;1.3001,.2469,0;-1.3012,1.7514,0;9.9445,-4.7755,0;7.342,-4.7679,0;8.1514,-2.0188,0;9.1514,-2.0218,0;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;9.0881,-.7716,0;2.604,2.9976,0;

Duplicates CHEMBL5186046_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186046_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186046_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186046_p0.sdf

Formula	C₁₉H₂₄BrClN₂O₂S
MW	459.83
InChIKey	ZPXWVJZIJNGKRM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	11
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	5.61
logP	6.5936
PSA	66.58
MR	111.178
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.21667
PM7_Total_Energy_ev	-4286.4518
PM7_Electronic_Energy_ev	-36213.22929
PM7_Dipole_Debye	7.70497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.338
PM7_LUMO_Energy_ev	-0.767
PM7_COSMO_Area_square_ang	384.44
PM7_COSMO_Volue_cubic_ang	501.36
PM7_Electron_Affinity_ev	0.767
PM7_Ionization_Energy_ev	9.338
PM7_Energy_Gap_ev	8.571
PM7_Global_Hardness_ev	4.2855
PM7_Global_Softness_ev	0.2333450005833625
PM7_Chemical_Potential_ev	-5.0525
PM7_Electronigativity_ev	5.0525
PM7_Back_Donation_Energy_ev	-1.071375
PM7_Electrophilicity_ev	2.9783871485240927
OPENEYE_Name	~{N}-[6-[(4-bromophenyl)methylamino]hexyl]-2-chloro-benzenesulfonamide
SMILES	c1ccc(c(c1)S(=O)(=O)NCCCCCCNCc2ccc(cc2)Br)Cl
Canonical_SMILES	Brc1ccc(cc1)CNCCCCCCNS(=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
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
AuxInfo	1/0/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)/CRV:26.6/rA:50nCCCCCCCCCCCCCCCCCCCNNOOSClBrHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;9.5144,-3.5203,0;7.7795,-3.5152,0;.8675,.4975,0;-.8675,1.5027,0;9.5115,-4.5255,0;7.7765,-4.5204,0;8.6484,-3.0203,0;.8675,1.5027,0;0,2.0104,0;8.6425,-5.0307,0;8.6514,-2.0203,0;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;8.6395,-6.0307,0;0,-.5,0;-1.3001,.2469,0;9.9478,-3.271,0;7.3475,-3.2633,0;1.3001,.2469,0;-1.3012,1.7514,0;9.9445,-4.7755,0;7.342,-4.7679,0;8.1514,-2.0188,0;9.1514,-2.0218,0;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;9.0881,-.7716,0;2.604,2.9976,0;
Duplicates	CHEMBL5186046_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186046_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186046_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186046_p0.sdf