CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189487_p7 (2531572)

Formula C₂₆H₃₉N₆O₂S

MW 499.69

InChIKey GLZZEZKDAOOULC-LIZRRIRFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 5.0888

PSA 121.59

MR 143.746

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.60459

PM7_Total_Energy_ev -5597.9357

PM7_Electronic_Energy_ev -57207.48933

PM7_Dipole_Debye 14.26178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.095

PM7_LUMO_Energy_ev -3.099

PM7_COSMO_Area_square_ang 506.7

PM7_COSMO_Volue_cubic_ang 635.55

PM7_Electron_Affinity_ev 3.099

PM7_Ionization_Energy_ev 11.095

PM7_Energy_Gap_ev 7.996

PM7_Global_Hardness_ev 3.998

PM7_Global_Softness_ev 0.25012506253126565

PM7_Chemical_Potential_ev -7.097

PM7_Electronigativity_ev 7.097

PM7_Back_Donation_Energy_ev -0.9995

PM7_Electrophilicity_ev 6.299075662831416

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

SMILES c1c(n(nc1C(=O)NC(CC(=O)NC2CCC2)CC[NH+]3CCCCC3)C4CCCC4)c5cscn5

Canonical_SMILES O=C(NC1CCC1)C[C@@H](NC(=O)c1cc(n(n1)C1CCCC1)c1ncsc1)CC[NH+]1CCCCC1

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)/p+1/fC26H39N6O2S/h28-29,31H/q+1

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)/p+1/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:74cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-.0922,6.9084,0;2.0789,7.0637,0;2.9385,8.4363,0;1.4348,7.8287,0;.4372,7.7586,0;-1.0621,7.1514,0;-1.8269,6.5071,0;-3.7047,6.4079,0;-.9468,11.3477,0;-.0633,11.8196,0;;-5.213,8.4061,0;-.8675,.4975,0;.8675,.4975,0;-.7734,10.3615,0;.6592,11.1218,0;-4.5687,7.6414,0;-5.9777,7.7618,0;-.8675,1.5027,0;.8675,1.5027,0;.2172,10.2245,0;-5.3334,6.9971,0;-3.0604,5.6431,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;1.9663,8.6774,0;-1.1369,8.149,0;-.2059,8.5264,0;0,2.0104,0;-1.6513,5.5226,0;-4.6892,6.2323,0;-2.7673,6.8472,0;-3.3645,7.3482,0;3.0079,7.4343,0;.0953,6.4449,0;1.9572,6.5787,0;3.3214,8.7579,0;-1.1346,11.8111,0;-1.4274,11.2098,0;.3196,12.1412,0;-.3434,12.2338,0;.321,-.3833,0;-.321,-.3833,0;-5.5351,8.7885,0;-4.8306,8.7283,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.2722,10.3264,0;-.7902,9.8618,0;1.0825,10.8557,0;.9676,11.5153,0;-4.1863,7.9635,0;-4.2465,7.259,0;-6.3601,7.4397,0;-6.2999,8.1442,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.6867,10.0526,0;-5.7158,6.6749,0;-3.4428,5.321,0;-2.678,5.9652,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-1.1811,5.3525,0;-4.8592,5.7621,0;.3221,2.3928,0;

Duplicates CHEMBL5189487_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189487_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189487_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189487_p7.sdf

Formula	C₂₆H₃₉N₆O₂S
MW	499.69
InChIKey	GLZZEZKDAOOULC-LIZRRIRFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	5.0888
PSA	121.59
MR	143.746
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.60459
PM7_Total_Energy_ev	-5597.9357
PM7_Electronic_Energy_ev	-57207.48933
PM7_Dipole_Debye	14.26178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.095
PM7_LUMO_Energy_ev	-3.099
PM7_COSMO_Area_square_ang	506.7
PM7_COSMO_Volue_cubic_ang	635.55
PM7_Electron_Affinity_ev	3.099
PM7_Ionization_Energy_ev	11.095
PM7_Energy_Gap_ev	7.996
PM7_Global_Hardness_ev	3.998
PM7_Global_Softness_ev	0.25012506253126565
PM7_Chemical_Potential_ev	-7.097
PM7_Electronigativity_ev	7.097
PM7_Back_Donation_Energy_ev	-0.9995
PM7_Electrophilicity_ev	6.299075662831416
OPENEYE_Name	~{N}-[(1~{S})-3-(cyclobutylamino)-3-oxo-1-(2-piperidin-1-ium-1-ylethyl)propyl]-1-cyclopentyl-5-thiazol-4-yl-pyrazole-3-carboxamide
SMILES	c1c(n(nc1C(=O)NC(CC(=O)NC2CCC2)CC[NH+]3CCCCC3)C4CCCC4)c5cscn5
Canonical_SMILES	O=C(NC1CCC1)C[C@@H](NC(=O)c1cc(n(n1)C1CCCC1)c1ncsc1)CC[NH+]1CCCCC1
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)/p+1/fC26H39N6O2S/h28-29,31H/q+1
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)/p+1/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:74cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-.0922,6.9084,0;2.0789,7.0637,0;2.9385,8.4363,0;1.4348,7.8287,0;.4372,7.7586,0;-1.0621,7.1514,0;-1.8269,6.5071,0;-3.7047,6.4079,0;-.9468,11.3477,0;-.0633,11.8196,0;;-5.213,8.4061,0;-.8675,.4975,0;.8675,.4975,0;-.7734,10.3615,0;.6592,11.1218,0;-4.5687,7.6414,0;-5.9777,7.7618,0;-.8675,1.5027,0;.8675,1.5027,0;.2172,10.2245,0;-5.3334,6.9971,0;-3.0604,5.6431,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;1.9663,8.6774,0;-1.1369,8.149,0;-.2059,8.5264,0;0,2.0104,0;-1.6513,5.5226,0;-4.6892,6.2323,0;-2.7673,6.8472,0;-3.3645,7.3482,0;3.0079,7.4343,0;.0953,6.4449,0;1.9572,6.5787,0;3.3214,8.7579,0;-1.1346,11.8111,0;-1.4274,11.2098,0;.3196,12.1412,0;-.3434,12.2338,0;.321,-.3833,0;-.321,-.3833,0;-5.5351,8.7885,0;-4.8306,8.7283,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.2722,10.3264,0;-.7902,9.8618,0;1.0825,10.8557,0;.9676,11.5153,0;-4.1863,7.9635,0;-4.2465,7.259,0;-6.3601,7.4397,0;-6.2999,8.1442,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.6867,10.0526,0;-5.7158,6.6749,0;-3.4428,5.321,0;-2.678,5.9652,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-1.1811,5.3525,0;-4.8592,5.7621,0;.3221,2.3928,0;
Duplicates	CHEMBL5189487_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189487_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189487_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189487_p7.sdf