CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189235_p0 (2531297)

Formula C₁₆H₂₃N₅S

MW 317.45

InChIKey SWDGREILGDRFLL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.82

logP 3.2713

PSA 87.69

MR 94.7684

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.22057

PM7_Total_Energy_ev -3380.90836

PM7_Electronic_Energy_ev -26249.43984

PM7_Dipole_Debye 7.30365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.518

PM7_LUMO_Energy_ev -0.984

PM7_COSMO_Area_square_ang 352.94

PM7_COSMO_Volue_cubic_ang 398.91

PM7_Electron_Affinity_ev 0.984

PM7_Ionization_Energy_ev 8.518

PM7_Energy_Gap_ev 7.534

PM7_Global_Hardness_ev 3.767

PM7_Global_Softness_ev 0.2654632333421821

PM7_Chemical_Potential_ev -4.751

PM7_Electronigativity_ev 4.751

PM7_Back_Donation_Energy_ev -0.94175

PM7_Electrophilicity_ev 2.996018184231484

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

SMILES C(#CC(C)(C)C)c1cnc2n1nc(s2)N3CCC(CC3)(C)N

Canonical_SMILES CC1(N)CCN(CC1)c1nn2c(s1)ncc2C#CC(C)(C)C

InChI 1/C16H23N5S/c1-15(2,3)6-5-12-11-18-13-21(12)19-14(22-13)20-9-7-16(4,17)8-10-20/h11H,7-10,17H2,1-4H3

InChI_3D 1S/C16H23N5S/c1-15(2,3)6-5-12-11-18-13-21(12)19-14(22-13)20-9-7-16(4,17)8-10-20/h11H,7-10,17H2,1-4H3

AuxInfo 1/0/N:13,14,15,12,1,2,7,8,9,10,3,4,5,6,16,11,21,17,18,20,19,22/E:(1,2,3)(7,8)(9,10)/rA:45nCCCCCCCCCCCCCCCCNNNNNSHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s1d3;;;;;s7;s8;s7s8;s11;;;;s2s13s14s15;s3d5;d6;s4s5s18;s6s9s10;s11;s5s6;s3;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s21;s21;/rC:.2709,-1.7614,0;-.0425,-2.7111,0;;.5842,-.8118,0;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;7.4358,1.087,0;-1.3054,-3.3474,0;.5938,-3.9741,0;-.6691,-4.6104,0;-.3558,-3.6607,0;.5915,.8064,0;2.4863,-.821,0;1.5367,-.5071,0;4.0782,-.0199,0;7.4246,-1.1601,0;2.4944,.797,0;-.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;7.7549,.7021,0;7.1167,1.4719,0;7.8207,1.4061,0;-1.1488,-2.8726,0;-1.7803,-3.1907,0;-1.4621,-3.8222,0;.7505,-3.4992,0;.4372,-4.4489,0;1.0687,-4.1307,0;-1.144,-4.4537,0;-.1943,-4.767,0;-.8258,-5.0852,0;7.8951,-.991,0;7.3358,-1.6522,0;

Duplicates CHEMBL5189235_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189235_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189235_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189235_p0.sdf

Formula	C₁₆H₂₃N₅S
MW	317.45
InChIKey	SWDGREILGDRFLL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.82
logP	3.2713
PSA	87.69
MR	94.7684
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.22057
PM7_Total_Energy_ev	-3380.90836
PM7_Electronic_Energy_ev	-26249.43984
PM7_Dipole_Debye	7.30365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.518
PM7_LUMO_Energy_ev	-0.984
PM7_COSMO_Area_square_ang	352.94
PM7_COSMO_Volue_cubic_ang	398.91
PM7_Electron_Affinity_ev	0.984
PM7_Ionization_Energy_ev	8.518
PM7_Energy_Gap_ev	7.534
PM7_Global_Hardness_ev	3.767
PM7_Global_Softness_ev	0.2654632333421821
PM7_Chemical_Potential_ev	-4.751
PM7_Electronigativity_ev	4.751
PM7_Back_Donation_Energy_ev	-0.94175
PM7_Electrophilicity_ev	2.996018184231484
OPENEYE_Name	1-[5-(3,3-dimethylbut-1-ynyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-4-methyl-piperidin-4-amine
SMILES	C(#CC(C)(C)C)c1cnc2n1nc(s2)N3CCC(CC3)(C)N
Canonical_SMILES	CC1(N)CCN(CC1)c1nn2c(s1)ncc2C#CC(C)(C)C
InChI	1/C16H23N5S/c1-15(2,3)6-5-12-11-18-13-21(12)19-14(22-13)20-9-7-16(4,17)8-10-20/h11H,7-10,17H2,1-4H3
InChI_3D	1S/C16H23N5S/c1-15(2,3)6-5-12-11-18-13-21(12)19-14(22-13)20-9-7-16(4,17)8-10-20/h11H,7-10,17H2,1-4H3
AuxInfo	1/0/N:13,14,15,12,1,2,7,8,9,10,3,4,5,6,16,11,21,17,18,20,19,22/E:(1,2,3)(7,8)(9,10)/rA:45nCCCCCCCCCCCCCCCCNNNNNSHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s1d3;;;;;s7;s8;s7s8;s11;;;;s2s13s14s15;s3d5;d6;s4s5s18;s6s9s10;s11;s5s6;s3;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s21;s21;/rC:.2709,-1.7614,0;-.0425,-2.7111,0;;.5842,-.8118,0;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;7.4358,1.087,0;-1.3054,-3.3474,0;.5938,-3.9741,0;-.6691,-4.6104,0;-.3558,-3.6607,0;.5915,.8064,0;2.4863,-.821,0;1.5367,-.5071,0;4.0782,-.0199,0;7.4246,-1.1601,0;2.4944,.797,0;-.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;7.7549,.7021,0;7.1167,1.4719,0;7.8207,1.4061,0;-1.1488,-2.8726,0;-1.7803,-3.1907,0;-1.4621,-3.8222,0;.7505,-3.4992,0;.4372,-4.4489,0;1.0687,-4.1307,0;-1.144,-4.4537,0;-.1943,-4.767,0;-.8258,-5.0852,0;7.8951,-.991,0;7.3358,-1.6522,0;
Duplicates	CHEMBL5189235_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189235_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189235_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189235_p0.sdf