CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188561_p0 (2530545)

Formula C₁₆H₂₃F₂N₅S

MW 355.45

InChIKey MKKKSWPFIQDZGR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 2

Unbranched_Chain 1

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 3.75

logP 4.1666

PSA 87.69

MR 94.8924

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.836

PM7_Total_Energy_ev -4314.2938

PM7_Electronic_Energy_ev -32561.40247

PM7_Dipole_Debye 9.08978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.666

PM7_LUMO_Energy_ev -1.09

PM7_COSMO_Area_square_ang 351.76

PM7_COSMO_Volue_cubic_ang 412.86

PM7_Electron_Affinity_ev 1.09

PM7_Ionization_Energy_ev 8.666

PM7_Energy_Gap_ev 7.576

PM7_Global_Hardness_ev 3.788

PM7_Global_Softness_ev 0.26399155227032733

PM7_Chemical_Potential_ev -4.878

PM7_Electronigativity_ev 4.878

PM7_Back_Donation_Energy_ev -0.947

PM7_Electrophilicity_ev 3.140824181626188

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

SMILES c1c(n2c(n1)sc(n2)N3CCC(CC3)(C)N)C4CCC(CC4)(F)F

Canonical_SMILES CC1(N)CCN(CC1)c1sc2n(n1)c(cn2)C1CCC(CC1)(F)F

InChI 1/C16H23F2N5S/c1-15(19)6-8-22(9-7-15)14-21-23-12(10-20-13(23)24-14)11-2-4-16(17,18)5-3-11/h10-11H,2-9,19H2,1H3

InChI_3D 1S/C16H23F2N5S/c1-15(19)6-8-22(9-7-15)14-21-23-12(10-20-13(23)24-14)11-2-4-16(17,18)5-3-11/h10-11H,2-9,19H2,1H3

AuxInfo 1/0/N:16,5,6,7,8,9,10,11,12,1,13,2,3,4,14,15,22,23,21,17,18,20,19,24/E:(2,3)(4,5)(6,7)(8,9)(17,18)/rA:47nCCCCCCCCCCCCCCCCNNNNNFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s5;s6;;;s9;s10;s2s5s6;s9s10;s7s8;s14;s1d3;d4;s2s3s18;s4s11s12;s14;s15;s15;s3s4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s16;s16;s21;s21;/rC:;.5842,-.8118,0;1.5413,.493,0;3.0782,-.0149,0;-.5864,-3.2565,0;1.0258,-2.6154,0;-.215,-4.1906,0;1.3972,-3.5495,0;5.5867,-.8949,0;5.5954,.8401,0;4.5816,-.8899,0;4.5902,.8451,0;.0359,-2.4737,0;6.0886,-.0299,0;.7787,-4.3418,0;7.4358,1.087,0;.5915,.8064,0;2.4863,-.821,0;1.5367,-.5071,0;4.0782,-.0199,0;7.4246,-1.1601,0;.4626,-5.2905,0;1.66,-4.8144,0;2.4944,.797,0;-.5,.0023,0;-.9182,-2.8824,0;-1.0122,-3.5187,0;1.5153,-2.5137,0;1.0101,-2.1157,0;-.7048,-4.2909,0;-.2023,-4.6904,0;1.7312,-3.9216,0;1.8222,-3.286,0;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;-.4041,-2.2361,0;7.7549,.7021,0;7.1167,1.4719,0;7.8207,1.4061,0;7.8951,-.991,0;7.3358,-1.6522,0;

Duplicates CHEMBL5188561_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188561_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188561_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188561_p0.sdf

Formula	C₁₆H₂₃F₂N₅S
MW	355.45
InChIKey	MKKKSWPFIQDZGR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	2
Unbranched_Chain	1
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	3.75
logP	4.1666
PSA	87.69
MR	94.8924
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.836
PM7_Total_Energy_ev	-4314.2938
PM7_Electronic_Energy_ev	-32561.40247
PM7_Dipole_Debye	9.08978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.666
PM7_LUMO_Energy_ev	-1.09
PM7_COSMO_Area_square_ang	351.76
PM7_COSMO_Volue_cubic_ang	412.86
PM7_Electron_Affinity_ev	1.09
PM7_Ionization_Energy_ev	8.666
PM7_Energy_Gap_ev	7.576
PM7_Global_Hardness_ev	3.788
PM7_Global_Softness_ev	0.26399155227032733
PM7_Chemical_Potential_ev	-4.878
PM7_Electronigativity_ev	4.878
PM7_Back_Donation_Energy_ev	-0.947
PM7_Electrophilicity_ev	3.140824181626188
OPENEYE_Name	1-[5-(4,4-difluorocyclohexyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-4-methyl-piperidin-4-amine
SMILES	c1c(n2c(n1)sc(n2)N3CCC(CC3)(C)N)C4CCC(CC4)(F)F
Canonical_SMILES	CC1(N)CCN(CC1)c1sc2n(n1)c(cn2)C1CCC(CC1)(F)F
InChI	1/C16H23F2N5S/c1-15(19)6-8-22(9-7-15)14-21-23-12(10-20-13(23)24-14)11-2-4-16(17,18)5-3-11/h10-11H,2-9,19H2,1H3
InChI_3D	1S/C16H23F2N5S/c1-15(19)6-8-22(9-7-15)14-21-23-12(10-20-13(23)24-14)11-2-4-16(17,18)5-3-11/h10-11H,2-9,19H2,1H3
AuxInfo	1/0/N:16,5,6,7,8,9,10,11,12,1,13,2,3,4,14,15,22,23,21,17,18,20,19,24/E:(2,3)(4,5)(6,7)(8,9)(17,18)/rA:47nCCCCCCCCCCCCCCCCNNNNNFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s5;s6;;;s9;s10;s2s5s6;s9s10;s7s8;s14;s1d3;d4;s2s3s18;s4s11s12;s14;s15;s15;s3s4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s16;s16;s21;s21;/rC:;.5842,-.8118,0;1.5413,.493,0;3.0782,-.0149,0;-.5864,-3.2565,0;1.0258,-2.6154,0;-.215,-4.1906,0;1.3972,-3.5495,0;5.5867,-.8949,0;5.5954,.8401,0;4.5816,-.8899,0;4.5902,.8451,0;.0359,-2.4737,0;6.0886,-.0299,0;.7787,-4.3418,0;7.4358,1.087,0;.5915,.8064,0;2.4863,-.821,0;1.5367,-.5071,0;4.0782,-.0199,0;7.4246,-1.1601,0;.4626,-5.2905,0;1.66,-4.8144,0;2.4944,.797,0;-.5,.0023,0;-.9182,-2.8824,0;-1.0122,-3.5187,0;1.5153,-2.5137,0;1.0101,-2.1157,0;-.7048,-4.2909,0;-.2023,-4.6904,0;1.7312,-3.9216,0;1.8222,-3.286,0;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;-.4041,-2.2361,0;7.7549,.7021,0;7.1167,1.4719,0;7.8207,1.4061,0;7.8951,-.991,0;7.3358,-1.6522,0;
Duplicates	CHEMBL5188561_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188561_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188561_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188561_p0.sdf