CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196225_p7 (2538988)

Formula C₁₆H₂₁BrN₅S

MW 395.34

InChIKey JIBMPBKGTGARFM-XTOQIFBWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 3.2195

PSA 107.98

MR 102.96

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 212.44796

PM7_Total_Energy_ev -3572.22613

PM7_Electronic_Energy_ev -28190.8335

PM7_Dipole_Debye 26.7005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.361

PM7_LUMO_Energy_ev -3.5

PM7_COSMO_Area_square_ang 355.35

PM7_COSMO_Volue_cubic_ang 417.38

PM7_Electron_Affinity_ev 3.5

PM7_Ionization_Energy_ev 10.361

PM7_Energy_Gap_ev 6.861

PM7_Global_Hardness_ev 3.4305

PM7_Global_Softness_ev 0.2915026963999417

PM7_Chemical_Potential_ev -6.9305

PM7_Electronigativity_ev 6.9305

PM7_Back_Donation_Energy_ev -0.857625

PM7_Electrophilicity_ev 7.000704015449643

OPENEYE_Name [1-[6-amino-5-(2-bromophenyl)sulfanyl-pyrazin-2-yl]-4-methyl-4-piperidyl]ammonium

SMILES c1ccc(c(c1)Sc2c(nc(cn2)N3CCC(CC3)(C)[NH3+])N)Br

Canonical_SMILES Nc1nc(cnc1Sc1ccccc1Br)N1CCC(CC1)(C)[NH3+]

InChI 1/C16H20BrN5S/c1-16(19)6-8-22(9-7-16)13-10-20-15(14(18)21-13)23-12-5-3-2-4-11(12)17/h2-5,10H,6-9,19H2,1H3,(H2,18,21)/p+1/fC16H21BrN5S/h19H,18H2/q+1

InChI_3D 1S/C16H20BrN5S/c1-16(19)6-8-22(9-7-16)13-10-20-15(14(18)21-13)23-12-5-3-2-4-11(12)17/h2-5,10H,6-9,19H2,1H3,(H2,18,21)/p+1

AuxInfo 1/1/N:16,2,1,4,3,11,12,13,14,5,7,6,8,9,10,15,23,20,21,17,18,19,22/E:(6,7)(8,9)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCNNNNN+SBrHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;;s9;;;s11;s12;s11s12;s15;s5d10;s8d9;s8s13s14;s9;s15;s6s10;s7;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s20;s20;s21;s21;s21;/rC:1.7374,4.0052,0;2.602,4.5077,0;1.7346,3.0051,0;3.4726,4.0052,0;0,1.0051,0;2.6052,2.5026,0;3.4786,3.0001,0;;1.7348,0,0;1.7348,1.0051,0;-2.6093,-.5088,0;-1.7397,-2.0101,0;-1.7395,-.005,0;-.8699,-1.5063,0;-2.605,-1.5088,0;-3.2029,-3.1535,0;.8674,1.5126,0;.8674,-.4976,0;-.8653,-.5012,0;2.6001,-.5012,0;-4.3291,-1.209,0;2.6023,1.5026,0;4.3446,2.5001,0;1.3044,4.2551,0;2.6013,5.0077,0;1.3012,2.7557,0;3.9048,4.2565,0;-.4337,1.2538,0;-3.1014,-.5972,0;-2.7814,-.0393,0;-1.4182,-2.393,0;-2.0613,-2.393,0;-2.0621,.377,0;-1.4201,.3797,0;-.3773,-1.4208,0;-.6991,-1.9763,0;-2.7329,-3.3243,0;-3.6728,-2.9827,0;-3.3737,-3.6234,0;3.0335,-.2518,0;2.5994,-1.0012,0;-4.2435,-.7164,0;-4.4148,-1.7016,0;-4.8217,-1.1233,0;

Duplicates CHEMBL5196225_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196225_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196225_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196225_p7.sdf

Formula	C₁₆H₂₁BrN₅S
MW	395.34
InChIKey	JIBMPBKGTGARFM-XTOQIFBWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	3.2195
PSA	107.98
MR	102.96
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	212.44796
PM7_Total_Energy_ev	-3572.22613
PM7_Electronic_Energy_ev	-28190.8335
PM7_Dipole_Debye	26.7005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.361
PM7_LUMO_Energy_ev	-3.5
PM7_COSMO_Area_square_ang	355.35
PM7_COSMO_Volue_cubic_ang	417.38
PM7_Electron_Affinity_ev	3.5
PM7_Ionization_Energy_ev	10.361
PM7_Energy_Gap_ev	6.861
PM7_Global_Hardness_ev	3.4305
PM7_Global_Softness_ev	0.2915026963999417
PM7_Chemical_Potential_ev	-6.9305
PM7_Electronigativity_ev	6.9305
PM7_Back_Donation_Energy_ev	-0.857625
PM7_Electrophilicity_ev	7.000704015449643
OPENEYE_Name	[1-[6-amino-5-(2-bromophenyl)sulfanyl-pyrazin-2-yl]-4-methyl-4-piperidyl]ammonium
SMILES	c1ccc(c(c1)Sc2c(nc(cn2)N3CCC(CC3)(C)[NH3+])N)Br
Canonical_SMILES	Nc1nc(cnc1Sc1ccccc1Br)N1CCC(CC1)(C)[NH3+]
InChI	1/C16H20BrN5S/c1-16(19)6-8-22(9-7-16)13-10-20-15(14(18)21-13)23-12-5-3-2-4-11(12)17/h2-5,10H,6-9,19H2,1H3,(H2,18,21)/p+1/fC16H21BrN5S/h19H,18H2/q+1
InChI_3D	1S/C16H20BrN5S/c1-16(19)6-8-22(9-7-16)13-10-20-15(14(18)21-13)23-12-5-3-2-4-11(12)17/h2-5,10H,6-9,19H2,1H3,(H2,18,21)/p+1
AuxInfo	1/1/N:16,2,1,4,3,11,12,13,14,5,7,6,8,9,10,15,23,20,21,17,18,19,22/E:(6,7)(8,9)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCNNNNN+SBrHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;;s9;;;s11;s12;s11s12;s15;s5d10;s8d9;s8s13s14;s9;s15;s6s10;s7;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s20;s20;s21;s21;s21;/rC:1.7374,4.0052,0;2.602,4.5077,0;1.7346,3.0051,0;3.4726,4.0052,0;0,1.0051,0;2.6052,2.5026,0;3.4786,3.0001,0;;1.7348,0,0;1.7348,1.0051,0;-2.6093,-.5088,0;-1.7397,-2.0101,0;-1.7395,-.005,0;-.8699,-1.5063,0;-2.605,-1.5088,0;-3.2029,-3.1535,0;.8674,1.5126,0;.8674,-.4976,0;-.8653,-.5012,0;2.6001,-.5012,0;-4.3291,-1.209,0;2.6023,1.5026,0;4.3446,2.5001,0;1.3044,4.2551,0;2.6013,5.0077,0;1.3012,2.7557,0;3.9048,4.2565,0;-.4337,1.2538,0;-3.1014,-.5972,0;-2.7814,-.0393,0;-1.4182,-2.393,0;-2.0613,-2.393,0;-2.0621,.377,0;-1.4201,.3797,0;-.3773,-1.4208,0;-.6991,-1.9763,0;-2.7329,-3.3243,0;-3.6728,-2.9827,0;-3.3737,-3.6234,0;3.0335,-.2518,0;2.5994,-1.0012,0;-4.2435,-.7164,0;-4.4148,-1.7016,0;-4.8217,-1.1233,0;
Duplicates	CHEMBL5196225_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196225_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196225_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196225_p7.sdf