CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196225_p0 (2538987)

Formula C₁₆H₂₀BrN₅S

MW 394.33

InChIKey JIBMPBKGTGARFM-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 4.6366

PSA 106.36

MR 101.703

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.09797

PM7_Total_Energy_ev -3565.19133

PM7_Electronic_Energy_ev -27721.54499

PM7_Dipole_Debye 5.47038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.174

PM7_LUMO_Energy_ev -0.467

PM7_COSMO_Area_square_ang 355.09

PM7_COSMO_Volue_cubic_ang 414.05

PM7_Electron_Affinity_ev 0.467

PM7_Ionization_Energy_ev 8.174

PM7_Energy_Gap_ev 7.707

PM7_Global_Hardness_ev 3.8535

PM7_Global_Softness_ev 0.2595043466978072

PM7_Chemical_Potential_ev -4.3205

PM7_Electronigativity_ev 4.3205

PM7_Back_Donation_Energy_ev -0.963375

PM7_Electrophilicity_ev 2.422047521733489

OPENEYE_Name 6-(4-amino-4-methyl-1-piperidyl)-3-(2-bromophenyl)sulfanyl-pyrazin-2-amine

SMILES c1ccc(c(c1)Sc2c(nc(cn2)N3CCC(CC3)(C)N)N)Br

Canonical_SMILES Nc1nc(cnc1Sc1ccccc1Br)N1CCC(CC1)(C)N

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)/f/h18H2

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)

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:43nCCCCCCCCCCCCCCCCNNNNNSBrHHHHHHHHHHHHHHHHHHHH/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;/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;-4.6496,-1.5927,0;-4.5012,-.7395,0;

Duplicates CHEMBL5196225_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196225_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196225_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196225_p0.sdf

Formula	C₁₆H₂₀BrN₅S
MW	394.33
InChIKey	JIBMPBKGTGARFM-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	4.6366
PSA	106.36
MR	101.703
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.09797
PM7_Total_Energy_ev	-3565.19133
PM7_Electronic_Energy_ev	-27721.54499
PM7_Dipole_Debye	5.47038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.174
PM7_LUMO_Energy_ev	-0.467
PM7_COSMO_Area_square_ang	355.09
PM7_COSMO_Volue_cubic_ang	414.05
PM7_Electron_Affinity_ev	0.467
PM7_Ionization_Energy_ev	8.174
PM7_Energy_Gap_ev	7.707
PM7_Global_Hardness_ev	3.8535
PM7_Global_Softness_ev	0.2595043466978072
PM7_Chemical_Potential_ev	-4.3205
PM7_Electronigativity_ev	4.3205
PM7_Back_Donation_Energy_ev	-0.963375
PM7_Electrophilicity_ev	2.422047521733489
OPENEYE_Name	6-(4-amino-4-methyl-1-piperidyl)-3-(2-bromophenyl)sulfanyl-pyrazin-2-amine
SMILES	c1ccc(c(c1)Sc2c(nc(cn2)N3CCC(CC3)(C)N)N)Br
Canonical_SMILES	Nc1nc(cnc1Sc1ccccc1Br)N1CCC(CC1)(C)N
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)/f/h18H2
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)
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:43nCCCCCCCCCCCCCCCCNNNNNSBrHHHHHHHHHHHHHHHHHHHH/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;/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;-4.6496,-1.5927,0;-4.5012,-.7395,0;
Duplicates	CHEMBL5196225_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196225_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196225_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196225_p0.sdf