CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199568_p0 (2542546)

Formula C₁₅H₁₉N₇S

MW 329.42

InChIKey CMJWWWDLWYZXCT-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 2.6391

PSA 113.47

MR 93.8574

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.47538

PM7_Total_Energy_ev -3577.03393

PM7_Electronic_Energy_ev -27657.41759

PM7_Dipole_Debye 7.83917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.744

PM7_LUMO_Energy_ev -1.202

PM7_COSMO_Area_square_ang 337.43

PM7_COSMO_Volue_cubic_ang 383.03

PM7_Electron_Affinity_ev 1.202

PM7_Ionization_Energy_ev 8.744

PM7_Energy_Gap_ev 7.542

PM7_Global_Hardness_ev 3.771

PM7_Global_Softness_ev 0.26518164942985945

PM7_Chemical_Potential_ev -4.973

PM7_Electronigativity_ev 4.973

PM7_Back_Donation_Energy_ev -0.94275

PM7_Electrophilicity_ev 3.2790677539114292

OPENEYE_Name 4-methyl-1-[5-(2-methylpyrimidin-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-amine

SMILES c1c(cnc(n1)C)c2cnc3n2nc(s3)N4CCC(CC4)(C)N

Canonical_SMILES Cc1ncc(cn1)c1cnc2n1nc(s2)N1CCC(CC1)(C)N

InChI 1/C15H19N7S/c1-10-17-7-11(8-18-10)12-9-19-13-22(12)20-14(23-13)21-5-3-15(2,16)4-6-21/h7-9H,3-6,16H2,1-2H3

InChI_3D 1S/C15H19N7S/c1-10-17-7-11(8-18-10)12-9-19-13-22(12)20-14(23-13)21-5-3-15(2,16)4-6-21/h7-9H,3-6,16H2,1-2H3

AuxInfo 1/0/N:14,15,9,10,11,12,1,2,3,6,4,5,7,8,13,22,16,17,18,19,21,20,23/E:(3,4)(5,6)(7,8)(17,18)/rA:42nCCCCCCCCCCCCCCCNNNNNNNSHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;d3s4;;;;;;s9;s10;s9s10;s6;s13;s1d6;d2s6;s3d7;d8;s5s7s19;s8s11s12;s13;s7s8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s22;s22;/rC:.939,-2.5124,0;-.7079,-1.9663,0;;.2709,-1.7614,0;.5842,-.8118,0;-.3571,-3.6655,0;1.5413,.493,0;3.0782,-.0149,0;5.5867,-.8949,0;5.5954,.8401,0;4.5816,-.8899,0;4.5902,.8451,0;6.0886,-.0299,0;-.6745,-4.6138,0;7.4358,1.087,0;.6283,-3.4681,0;-1.0252,-2.9146,0;.5915,.8064,0;2.4863,-.821,0;1.5367,-.5071,0;4.0782,-.0199,0;7.4246,-1.1601,0;2.4944,.797,0;1.4284,-2.4099,0;-1.0403,-1.5927,0;-.5,.0023,0;6.0561,-1.0673,0;5.4979,-1.387,0;5.5115,1.333,0;6.0664,1.0078,0;4.6669,-1.3826,0;4.1115,-1.0604,0;4.1219,1.0203,0;4.6804,1.3369,0;-.2003,-4.7725,0;-1.1486,-4.4551,0;-.8332,-5.0879,0;7.7549,.7021,0;7.1167,1.4719,0;7.8207,1.4061,0;7.8951,-.991,0;7.3358,-1.6522,0;

Duplicates CHEMBL5199568_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199568_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199568_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199568_p0.sdf

Formula	C₁₅H₁₉N₇S
MW	329.42
InChIKey	CMJWWWDLWYZXCT-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	2.6391
PSA	113.47
MR	93.8574
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.47538
PM7_Total_Energy_ev	-3577.03393
PM7_Electronic_Energy_ev	-27657.41759
PM7_Dipole_Debye	7.83917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.744
PM7_LUMO_Energy_ev	-1.202
PM7_COSMO_Area_square_ang	337.43
PM7_COSMO_Volue_cubic_ang	383.03
PM7_Electron_Affinity_ev	1.202
PM7_Ionization_Energy_ev	8.744
PM7_Energy_Gap_ev	7.542
PM7_Global_Hardness_ev	3.771
PM7_Global_Softness_ev	0.26518164942985945
PM7_Chemical_Potential_ev	-4.973
PM7_Electronigativity_ev	4.973
PM7_Back_Donation_Energy_ev	-0.94275
PM7_Electrophilicity_ev	3.2790677539114292
OPENEYE_Name	4-methyl-1-[5-(2-methylpyrimidin-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-amine
SMILES	c1c(cnc(n1)C)c2cnc3n2nc(s3)N4CCC(CC4)(C)N
Canonical_SMILES	Cc1ncc(cn1)c1cnc2n1nc(s2)N1CCC(CC1)(C)N
InChI	1/C15H19N7S/c1-10-17-7-11(8-18-10)12-9-19-13-22(12)20-14(23-13)21-5-3-15(2,16)4-6-21/h7-9H,3-6,16H2,1-2H3
InChI_3D	1S/C15H19N7S/c1-10-17-7-11(8-18-10)12-9-19-13-22(12)20-14(23-13)21-5-3-15(2,16)4-6-21/h7-9H,3-6,16H2,1-2H3
AuxInfo	1/0/N:14,15,9,10,11,12,1,2,3,6,4,5,7,8,13,22,16,17,18,19,21,20,23/E:(3,4)(5,6)(7,8)(17,18)/rA:42nCCCCCCCCCCCCCCCNNNNNNNSHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;d3s4;;;;;;s9;s10;s9s10;s6;s13;s1d6;d2s6;s3d7;d8;s5s7s19;s8s11s12;s13;s7s8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s22;s22;/rC:.939,-2.5124,0;-.7079,-1.9663,0;;.2709,-1.7614,0;.5842,-.8118,0;-.3571,-3.6655,0;1.5413,.493,0;3.0782,-.0149,0;5.5867,-.8949,0;5.5954,.8401,0;4.5816,-.8899,0;4.5902,.8451,0;6.0886,-.0299,0;-.6745,-4.6138,0;7.4358,1.087,0;.6283,-3.4681,0;-1.0252,-2.9146,0;.5915,.8064,0;2.4863,-.821,0;1.5367,-.5071,0;4.0782,-.0199,0;7.4246,-1.1601,0;2.4944,.797,0;1.4284,-2.4099,0;-1.0403,-1.5927,0;-.5,.0023,0;6.0561,-1.0673,0;5.4979,-1.387,0;5.5115,1.333,0;6.0664,1.0078,0;4.6669,-1.3826,0;4.1115,-1.0604,0;4.1219,1.0203,0;4.6804,1.3369,0;-.2003,-4.7725,0;-1.1486,-4.4551,0;-.8332,-5.0879,0;7.7549,.7021,0;7.1167,1.4719,0;7.8207,1.4061,0;7.8951,-.991,0;7.3358,-1.6522,0;
Duplicates	CHEMBL5199568_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199568_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199568_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199568_p0.sdf