CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198827_p7 (2541764)

Formula C₂₁H₃₃N₆O₂S

MW 433.59

InChIKey BUPUXLUBQXBLBE-NFSLXHMKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 2.4029

PSA 112.28

MR 129.26

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.00117

PM7_Total_Energy_ev -4902.97375

PM7_Electronic_Energy_ev -45041.2519

PM7_Dipole_Debye 12.58691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.034

PM7_LUMO_Energy_ev -4.58

PM7_COSMO_Area_square_ang 439.52

PM7_COSMO_Volue_cubic_ang 520.39

PM7_Electron_Affinity_ev 4.58

PM7_Ionization_Energy_ev 12.034

PM7_Energy_Gap_ev 7.454

PM7_Global_Hardness_ev 3.727

PM7_Global_Softness_ev 0.26831231553528306

PM7_Chemical_Potential_ev -8.307

PM7_Electronigativity_ev 8.307

PM7_Back_Donation_Energy_ev -0.93175

PM7_Electrophilicity_ev 9.257613227797156

OPENEYE_Name 2-[2-[4-(2-cyclohexylacetyl)piperazin-1-ium-1-yl]ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

SMILES c1c(nc2n(c1=O)nc(s2)NCC[NH+]3CCN(CC3)C(=O)CC4CCCCC4)CC

Canonical_SMILES CCc1nc2sc(nn2c(=O)c1)NCC[NH+]1CCN(CC1)C(=O)CC1CCCCC1

InChI 1/C21H32N6O2S/c1-2-17-15-19(29)27-21(23-17)30-20(24-27)22-8-9-25-10-12-26(13-11-25)18(28)14-16-6-4-3-5-7-16/h15-16H,2-14H2,1H3,(H,22,24)/p+1/fC21H33N6O2S/h22,25H/q+1

InChI_3D 1S/C21H32N6O2S/c1-2-17-15-19(29)27-21(23-17)30-20(24-27)22-8-9-25-10-12-26(13-11-25)18(28)14-16-6-4-3-5-7-16/h15-16H,2-14H2,1H3,(H,22,24)/p+1

AuxInfo 1/1/N:17,18,7,8,9,10,11,21,20,14,15,12,13,19,1,16,2,6,3,5,4,27,22,23,26,25,24,29,28,30/E:(4,5)(6,7)(10,11)(12,13)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s7;s7;s8;s9;;;s12;s13;s10s11;;s2s17;s6s16;;s20;s2d4;d5;s3s4s23;s6s12s13;s14s15s20;s5s21;d3;d6;s4s5;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s27;s26;/rC:;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;8.9912,4.7743,0;11.436,1.0215,0;10.4966,1.3645,0;12.2064,1.6592,0;10.3259,2.355,0;12.0356,2.6498,0;7.8781,3.4491,0;7.2878,5.0804,0;6.933,3.1071,0;6.3427,4.7384,0;11.0945,3.0027,0;-1.735,2.0007,0;-.8675,1.5032,0;9.756,4.1301,0;5.2857,2.2345,0;4.7857,1.3684,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;8.0509,4.4341,0;6.1606,3.7501,0;4.2858,.5024,0;.8675,-1.4978,0;9.1667,5.7588,0;2.6938,1.3169,0;-.4327,-.2506,0;11.8175,.6983,0;11.1848,.5892,0;10.4089,.8722,0;9.9966,1.3659,0;12.6771,1.8279,0;12.4539,1.2247,0;9.8557,2.1849,0;10.0758,2.788,0;12.1263,3.1415,0;12.5356,2.6469,0;8.3781,3.4491,0;7.9645,2.9566,0;7.039,5.5141,0;7.672,5.4004,0;7.183,2.6741,0;6.5506,2.7849,0;5.8427,4.7412,0;6.2577,5.2311,0;11.347,3.4343,0;-1.9837,1.5669,0;-1.4863,2.4344,0;-2.1687,2.2494,0;-1.1162,1.0695,0;-.6188,1.937,0;10.0781,4.5125,0;9.4339,3.7477,0;4.8527,2.4844,0;5.7187,1.9845,0;5.2188,1.1184,0;4.3527,1.6184,0;4.5358,.0694,0;5.6914,3.9229,0;

Duplicates CHEMBL5198827_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198827_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198827_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198827_p7.sdf

Formula	C₂₁H₃₃N₆O₂S
MW	433.59
InChIKey	BUPUXLUBQXBLBE-NFSLXHMKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	2.4029
PSA	112.28
MR	129.26
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.00117
PM7_Total_Energy_ev	-4902.97375
PM7_Electronic_Energy_ev	-45041.2519
PM7_Dipole_Debye	12.58691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.034
PM7_LUMO_Energy_ev	-4.58
PM7_COSMO_Area_square_ang	439.52
PM7_COSMO_Volue_cubic_ang	520.39
PM7_Electron_Affinity_ev	4.58
PM7_Ionization_Energy_ev	12.034
PM7_Energy_Gap_ev	7.454
PM7_Global_Hardness_ev	3.727
PM7_Global_Softness_ev	0.26831231553528306
PM7_Chemical_Potential_ev	-8.307
PM7_Electronigativity_ev	8.307
PM7_Back_Donation_Energy_ev	-0.93175
PM7_Electrophilicity_ev	9.257613227797156
OPENEYE_Name	2-[2-[4-(2-cyclohexylacetyl)piperazin-1-ium-1-yl]ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILES	c1c(nc2n(c1=O)nc(s2)NCC[NH+]3CCN(CC3)C(=O)CC4CCCCC4)CC
Canonical_SMILES	CCc1nc2sc(nn2c(=O)c1)NCC[NH+]1CCN(CC1)C(=O)CC1CCCCC1
InChI	1/C21H32N6O2S/c1-2-17-15-19(29)27-21(23-17)30-20(24-27)22-8-9-25-10-12-26(13-11-25)18(28)14-16-6-4-3-5-7-16/h15-16H,2-14H2,1H3,(H,22,24)/p+1/fC21H33N6O2S/h22,25H/q+1
InChI_3D	1S/C21H32N6O2S/c1-2-17-15-19(29)27-21(23-17)30-20(24-27)22-8-9-25-10-12-26(13-11-25)18(28)14-16-6-4-3-5-7-16/h15-16H,2-14H2,1H3,(H,22,24)/p+1
AuxInfo	1/1/N:17,18,7,8,9,10,11,21,20,14,15,12,13,19,1,16,2,6,3,5,4,27,22,23,26,25,24,29,28,30/E:(4,5)(6,7)(10,11)(12,13)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s7;s7;s8;s9;;;s12;s13;s10s11;;s2s17;s6s16;;s20;s2d4;d5;s3s4s23;s6s12s13;s14s15s20;s5s21;d3;d6;s4s5;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s27;s26;/rC:;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;8.9912,4.7743,0;11.436,1.0215,0;10.4966,1.3645,0;12.2064,1.6592,0;10.3259,2.355,0;12.0356,2.6498,0;7.8781,3.4491,0;7.2878,5.0804,0;6.933,3.1071,0;6.3427,4.7384,0;11.0945,3.0027,0;-1.735,2.0007,0;-.8675,1.5032,0;9.756,4.1301,0;5.2857,2.2345,0;4.7857,1.3684,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;8.0509,4.4341,0;6.1606,3.7501,0;4.2858,.5024,0;.8675,-1.4978,0;9.1667,5.7588,0;2.6938,1.3169,0;-.4327,-.2506,0;11.8175,.6983,0;11.1848,.5892,0;10.4089,.8722,0;9.9966,1.3659,0;12.6771,1.8279,0;12.4539,1.2247,0;9.8557,2.1849,0;10.0758,2.788,0;12.1263,3.1415,0;12.5356,2.6469,0;8.3781,3.4491,0;7.9645,2.9566,0;7.039,5.5141,0;7.672,5.4004,0;7.183,2.6741,0;6.5506,2.7849,0;5.8427,4.7412,0;6.2577,5.2311,0;11.347,3.4343,0;-1.9837,1.5669,0;-1.4863,2.4344,0;-2.1687,2.2494,0;-1.1162,1.0695,0;-.6188,1.937,0;10.0781,4.5125,0;9.4339,3.7477,0;4.8527,2.4844,0;5.7187,1.9845,0;5.2188,1.1184,0;4.3527,1.6184,0;4.5358,.0694,0;5.6914,3.9229,0;
Duplicates	CHEMBL5198827_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198827_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198827_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198827_p7.sdf