CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199926_p0 (2542918)

Formula C₁₅H₁₇BrN₂O₂S

MW 369.28

InChIKey KLZURSWNFBVOBU-HVXXBKQBNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 4.6008

PSA 80.57

MR 87.0051

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.1928

PM7_Total_Energy_ev -3433.59219

PM7_Electronic_Energy_ev -22581.41584

PM7_Dipole_Debye 3.73098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.48

PM7_LUMO_Energy_ev -0.578

PM7_COSMO_Area_square_ang 350.16

PM7_COSMO_Volue_cubic_ang 379.71

PM7_Electron_Affinity_ev 0.578

PM7_Ionization_Energy_ev 9.48

PM7_Energy_Gap_ev 8.902

PM7_Global_Hardness_ev 4.451

PM7_Global_Softness_ev 0.2246686137946529

PM7_Chemical_Potential_ev -5.029

PM7_Electronigativity_ev 5.029

PM7_Back_Donation_Energy_ev -1.11275

PM7_Electrophilicity_ev 2.8410290945854864

OPENEYE_Name 4-[2-[(4-bromophenyl)methylamino]ethyl]benzenesulfonamide

SMILES c1cc(ccc1CCNCc2ccc(cc2)Br)S(=O)(=O)N

Canonical_SMILES Brc1ccc(cc1)CNCCc1ccc(cc1)S(=O)(=O)N

InChI 1/C15H17BrN2O2S/c16-14-5-1-13(2-6-14)11-18-10-9-12-3-7-15(8-4-12)21(17,19)20/h1-8,18H,9-11H2,(H2,17,19,20)/f/h17H2

InChI_3D 1S/C15H17BrN2O2S/c16-14-5-1-13(2-6-14)11-18-10-9-12-3-7-15(8-4-12)21(17,19)20/h1-8,18H,9-11H2,(H2,17,19,20)

AuxInfo 1/1/N:3,4,1,2,7,8,5,6,13,15,14,9,10,12,11,21,16,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(19,20)/F:m/E:m/CRV:21.6/rA:38nCCCCCCCCCCCCCCCNNOOSBrHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;s13;;s14s15;;;s11s16d18d19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7291,-5,0;-2.5966,-3.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5997,-5.5026,0;-3.4672,-4.0001,0;;-1.7321,-4,0;0,2.0104,0;-3.4731,-5.0052,0;0,-1,0;-.866,-3.5,0;0,-2,0;0,4.0104,0;0,-3,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-4.3391,-5.5052,0;-1.3001,.2469,0;1.3001,.2469,0;-1.2958,-5.2494,0;-2.5959,-2.9975,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5982,-6.0026,0;-3.8995,-3.7488,0;.5,-1,0;-.5,-1,0;-1.116,-3.067,0;-.616,-3.933,0;.5,-2,0;-.5,-2,0;-.433,4.2604,0;.433,4.2604,0;.433,-3.25,0;

Duplicates CHEMBL5199926_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199926_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199926_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199926_p0.sdf

Formula	C₁₅H₁₇BrN₂O₂S
MW	369.28
InChIKey	KLZURSWNFBVOBU-HVXXBKQBNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	4.6008
PSA	80.57
MR	87.0051
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.1928
PM7_Total_Energy_ev	-3433.59219
PM7_Electronic_Energy_ev	-22581.41584
PM7_Dipole_Debye	3.73098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.48
PM7_LUMO_Energy_ev	-0.578
PM7_COSMO_Area_square_ang	350.16
PM7_COSMO_Volue_cubic_ang	379.71
PM7_Electron_Affinity_ev	0.578
PM7_Ionization_Energy_ev	9.48
PM7_Energy_Gap_ev	8.902
PM7_Global_Hardness_ev	4.451
PM7_Global_Softness_ev	0.2246686137946529
PM7_Chemical_Potential_ev	-5.029
PM7_Electronigativity_ev	5.029
PM7_Back_Donation_Energy_ev	-1.11275
PM7_Electrophilicity_ev	2.8410290945854864
OPENEYE_Name	4-[2-[(4-bromophenyl)methylamino]ethyl]benzenesulfonamide
SMILES	c1cc(ccc1CCNCc2ccc(cc2)Br)S(=O)(=O)N
Canonical_SMILES	Brc1ccc(cc1)CNCCc1ccc(cc1)S(=O)(=O)N
InChI	1/C15H17BrN2O2S/c16-14-5-1-13(2-6-14)11-18-10-9-12-3-7-15(8-4-12)21(17,19)20/h1-8,18H,9-11H2,(H2,17,19,20)/f/h17H2
InChI_3D	1S/C15H17BrN2O2S/c16-14-5-1-13(2-6-14)11-18-10-9-12-3-7-15(8-4-12)21(17,19)20/h1-8,18H,9-11H2,(H2,17,19,20)
AuxInfo	1/1/N:3,4,1,2,7,8,5,6,13,15,14,9,10,12,11,21,16,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(19,20)/F:m/E:m/CRV:21.6/rA:38nCCCCCCCCCCCCCCCNNOOSBrHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;s13;;s14s15;;;s11s16d18d19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7291,-5,0;-2.5966,-3.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5997,-5.5026,0;-3.4672,-4.0001,0;;-1.7321,-4,0;0,2.0104,0;-3.4731,-5.0052,0;0,-1,0;-.866,-3.5,0;0,-2,0;0,4.0104,0;0,-3,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-4.3391,-5.5052,0;-1.3001,.2469,0;1.3001,.2469,0;-1.2958,-5.2494,0;-2.5959,-2.9975,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5982,-6.0026,0;-3.8995,-3.7488,0;.5,-1,0;-.5,-1,0;-1.116,-3.067,0;-.616,-3.933,0;.5,-2,0;-.5,-2,0;-.433,4.2604,0;.433,4.2604,0;.433,-3.25,0;
Duplicates	CHEMBL5199926_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199926_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199926_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199926_p0.sdf