CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189487_p0 (2531571)

Formula C₂₆H₃₈N₆O₂S

MW 498.69

InChIKey GLZZEZKDAOOULC-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 4.8746

PSA 120.39

MR 142.783

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.10946

PM7_Total_Energy_ev -5590.05807

PM7_Electronic_Energy_ev -57710.15632

PM7_Dipole_Debye 9.92785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.519

PM7_LUMO_Energy_ev -1.299

PM7_COSMO_Area_square_ang 484

PM7_COSMO_Volue_cubic_ang 644

PM7_Electron_Affinity_ev 1.299

PM7_Ionization_Energy_ev 8.519

PM7_Energy_Gap_ev 7.22

PM7_Global_Hardness_ev 3.61

PM7_Global_Softness_ev 0.2770083102493075

PM7_Chemical_Potential_ev -4.909

PM7_Electronigativity_ev 4.909

PM7_Back_Donation_Energy_ev -0.9025

PM7_Electrophilicity_ev 3.337712049861496

OPENEYE_Name ~{N}-[(1~{S})-3-(cyclobutylamino)-3-oxo-1-[2-(1-piperidyl)ethyl]propyl]-1-cyclopentyl-5-thiazol-4-yl-pyrazole-3-carboxamide

SMILES c1c(n(nc1C(=O)NC(CC(=O)NC2CCC2)CCN3CCCCC3)C4CCCC4)c5cscn5

Canonical_SMILES O=C(NC1CCC1)C[C@@H](NC(=O)c1cc(n(n1)C1CCCC1)c1ncsc1)CCN1CCCCC1

InChI 1/C26H38N6O2S/c33-25(28-19-7-6-8-19)15-20(11-14-31-12-4-1-5-13-31)29-26(34)22-16-24(23-17-35-18-27-23)32(30-22)21-9-2-3-10-21/h16-21H,1-15H2,(H,28,33)(H,29,34)/f/h28-29H

InChI_3D 1S/C26H38N6O2S/c33-25(28-19-7-6-8-19)15-20(11-14-31-12-4-1-5-13-31)29-26(34)22-16-24(23-17-35-18-27-23)32(30-22)21-9-2-3-10-21/h16-21H,1-15H2,(H,28,33)(H,29,34)/t20-/m0/s1

AuxInfo 1/1/N:11,9,10,13,14,12,17,18,15,16,24,19,20,25,23,1,2,3,22,26,21,6,4,5,8,7,27,32,31,28,30,29,34,33,35/E:(2,3)(4,5)(7,8)(9,10)(12,13)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d1s4;s1;s6;;;s9;;;s11;s11;s9;s10;s12;s12;s13;s14;s15s16;s17s18;s8;;s24;s23s24;d3s4;d6;s5s21s28;s19s20s25;s7s26;s8s22;d7;d8;s2s3;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;s25;s25;s26;s31;s32;/rC:3.0853,5.0657,0;4.8457,3.7857,0;6.3875,4.2816,0;4.846,4.7857,0;4.0379,5.3748,0;2.5,5.8764,0;1.5,5.8764,0;-2,5.0104,0;5.2919,9.0114,0;6.2716,8.803,0;;-5.25,3.1444,0;-.8675,.4975,0;.8675,.4975,0;4.7891,8.1454,0;6.3745,7.8039,0;-4.25,3.1444,0;-5.25,4.1444,0;-.8675,1.5027,0;.8675,1.5027,0;5.4584,7.4024,0;-4.25,4.1444,0;-1,5.0104,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;5.7993,5.0923,0;3.0856,6.6875,0;4.0407,6.3763,0;0,2.0104,0;1,5.0104,0;-2.5,4.1444,0;1,6.7425,0;-2.5,5.8764,0;5.795,3.4705,0;2.93,4.5904,0;4.4402,3.4931,0;6.8875,4.2808,0;5.4468,9.4868,0;4.8354,9.2156,0;6.7716,8.8023,0;6.3242,9.3002,0;.321,-.3833,0;-.321,-.3833,0;-5.75,3.1444,0;-5.25,2.6444,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;4.385,8.4399,0;4.4542,7.7741,0;6.5268,7.3276,0;6.8639,7.9062,0;-4.25,2.6444,0;-3.75,3.1444,0;-5.25,4.6444,0;-5.75,4.1444,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;5.7067,6.9684,0;-4.25,4.6444,0;-1,5.5104,0;-1,4.5104,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;0,5.5104,0;1.25,4.5774,0;-2.25,3.7114,0;

Duplicates CHEMBL5189487_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189487_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189487_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189487_p0.sdf

Formula	C₂₆H₃₈N₆O₂S
MW	498.69
InChIKey	GLZZEZKDAOOULC-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	4.8746
PSA	120.39
MR	142.783
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.10946
PM7_Total_Energy_ev	-5590.05807
PM7_Electronic_Energy_ev	-57710.15632
PM7_Dipole_Debye	9.92785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.519
PM7_LUMO_Energy_ev	-1.299
PM7_COSMO_Area_square_ang	484
PM7_COSMO_Volue_cubic_ang	644
PM7_Electron_Affinity_ev	1.299
PM7_Ionization_Energy_ev	8.519
PM7_Energy_Gap_ev	7.22
PM7_Global_Hardness_ev	3.61
PM7_Global_Softness_ev	0.2770083102493075
PM7_Chemical_Potential_ev	-4.909
PM7_Electronigativity_ev	4.909
PM7_Back_Donation_Energy_ev	-0.9025
PM7_Electrophilicity_ev	3.337712049861496
OPENEYE_Name	~{N}-[(1~{S})-3-(cyclobutylamino)-3-oxo-1-[2-(1-piperidyl)ethyl]propyl]-1-cyclopentyl-5-thiazol-4-yl-pyrazole-3-carboxamide
SMILES	c1c(n(nc1C(=O)NC(CC(=O)NC2CCC2)CCN3CCCCC3)C4CCCC4)c5cscn5
Canonical_SMILES	O=C(NC1CCC1)C[C@@H](NC(=O)c1cc(n(n1)C1CCCC1)c1ncsc1)CCN1CCCCC1
InChI	1/C26H38N6O2S/c33-25(28-19-7-6-8-19)15-20(11-14-31-12-4-1-5-13-31)29-26(34)22-16-24(23-17-35-18-27-23)32(30-22)21-9-2-3-10-21/h16-21H,1-15H2,(H,28,33)(H,29,34)/f/h28-29H
InChI_3D	1S/C26H38N6O2S/c33-25(28-19-7-6-8-19)15-20(11-14-31-12-4-1-5-13-31)29-26(34)22-16-24(23-17-35-18-27-23)32(30-22)21-9-2-3-10-21/h16-21H,1-15H2,(H,28,33)(H,29,34)/t20-/m0/s1
AuxInfo	1/1/N:11,9,10,13,14,12,17,18,15,16,24,19,20,25,23,1,2,3,22,26,21,6,4,5,8,7,27,32,31,28,30,29,34,33,35/E:(2,3)(4,5)(7,8)(9,10)(12,13)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d1s4;s1;s6;;;s9;;;s11;s11;s9;s10;s12;s12;s13;s14;s15s16;s17s18;s8;;s24;s23s24;d3s4;d6;s5s21s28;s19s20s25;s7s26;s8s22;d7;d8;s2s3;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;s25;s25;s26;s31;s32;/rC:3.0853,5.0657,0;4.8457,3.7857,0;6.3875,4.2816,0;4.846,4.7857,0;4.0379,5.3748,0;2.5,5.8764,0;1.5,5.8764,0;-2,5.0104,0;5.2919,9.0114,0;6.2716,8.803,0;;-5.25,3.1444,0;-.8675,.4975,0;.8675,.4975,0;4.7891,8.1454,0;6.3745,7.8039,0;-4.25,3.1444,0;-5.25,4.1444,0;-.8675,1.5027,0;.8675,1.5027,0;5.4584,7.4024,0;-4.25,4.1444,0;-1,5.0104,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;5.7993,5.0923,0;3.0856,6.6875,0;4.0407,6.3763,0;0,2.0104,0;1,5.0104,0;-2.5,4.1444,0;1,6.7425,0;-2.5,5.8764,0;5.795,3.4705,0;2.93,4.5904,0;4.4402,3.4931,0;6.8875,4.2808,0;5.4468,9.4868,0;4.8354,9.2156,0;6.7716,8.8023,0;6.3242,9.3002,0;.321,-.3833,0;-.321,-.3833,0;-5.75,3.1444,0;-5.25,2.6444,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;4.385,8.4399,0;4.4542,7.7741,0;6.5268,7.3276,0;6.8639,7.9062,0;-4.25,2.6444,0;-3.75,3.1444,0;-5.25,4.6444,0;-5.75,4.1444,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;5.7067,6.9684,0;-4.25,4.6444,0;-1,5.5104,0;-1,4.5104,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;0,5.5104,0;1.25,4.5774,0;-2.25,3.7114,0;
Duplicates	CHEMBL5189487_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189487_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189487_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189487_p0.sdf