CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198827_p0 (2541763)

Formula C₂₁H₃₂N₆O₂S

MW 432.58

InChIKey BUPUXLUBQXBLBE-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 2.1887

PSA 111.08

MR 128.298

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.3877

PM7_Total_Energy_ev -4895.3366

PM7_Electronic_Energy_ev -40938.75175

PM7_Dipole_Debye 8.54938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.95

PM7_LUMO_Energy_ev -1.736

PM7_COSMO_Area_square_ang 465.48

PM7_COSMO_Volue_cubic_ang 518.15

PM7_Electron_Affinity_ev 1.736

PM7_Ionization_Energy_ev 8.95

PM7_Energy_Gap_ev 7.214

PM7_Global_Hardness_ev 3.607

PM7_Global_Softness_ev 0.2772387025228722

PM7_Chemical_Potential_ev -5.343

PM7_Electronigativity_ev 5.343

PM7_Back_Donation_Energy_ev -0.90175

PM7_Electrophilicity_ev 3.9572565844191847

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

SMILES c1c(nc2n(c1=O)nc(s2)NCCN3CCN(CC3)C(=O)CC4CCCCC4)CC

Canonical_SMILES CCc1nc2sc(nn2c(=O)c1)NCCN1CCN(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)/f/h22H

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)

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:62nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;7.2906,5.7075,0;11.5782,4.4125,0;10.6388,4.0695,0;11.7566,5.3965,0;9.87,4.7171,0;10.9878,6.0441,0;7.2931,3.9769,0;5.7907,4.8442,0;6.7906,3.1064,0;5.2882,3.9737,0;10.0406,5.7077,0;-1.735,2.0007,0;-.8675,1.5032,0;8.2906,5.7076,0;5.2857,2.2345,0;4.7857,1.3684,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;6.7906,4.8415,0;5.7856,3.1005,0;4.2858,.5024,0;.8675,-1.4978,0;6.7905,6.5735,0;2.6938,1.3169,0;-.4327,-.2506,0;12.0782,4.411,0;11.6645,3.92,0;10.8888,3.6365,0;10.2555,3.7485,0;12.0078,5.8288,0;12.2258,5.2237,0;9.62,4.2841,0;9.3998,4.8872,0;10.7403,6.4785,0;11.372,6.364,0;7.6755,4.299,0;7.6764,3.6558,0;5.321,5.0156,0;5.8784,5.3364,0;7.2608,2.9363,0;6.7057,2.6136,0;4.9039,3.6538,0;4.9057,4.2958,0;9.9557,6.2004,0;-1.9837,1.5669,0;-1.4863,2.4344,0;-2.1687,2.2494,0;-1.1162,1.0695,0;-.6188,1.937,0;8.2906,6.2076,0;8.2906,5.2076,0;4.8527,2.4844,0;5.7187,1.9845,0;5.2188,1.1184,0;4.3527,1.6184,0;4.5358,.0694,0;

Duplicates CHEMBL5198827_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198827_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198827_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198827_p0.sdf

Formula	C₂₁H₃₂N₆O₂S
MW	432.58
InChIKey	BUPUXLUBQXBLBE-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	2.1887
PSA	111.08
MR	128.298
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.3877
PM7_Total_Energy_ev	-4895.3366
PM7_Electronic_Energy_ev	-40938.75175
PM7_Dipole_Debye	8.54938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.95
PM7_LUMO_Energy_ev	-1.736
PM7_COSMO_Area_square_ang	465.48
PM7_COSMO_Volue_cubic_ang	518.15
PM7_Electron_Affinity_ev	1.736
PM7_Ionization_Energy_ev	8.95
PM7_Energy_Gap_ev	7.214
PM7_Global_Hardness_ev	3.607
PM7_Global_Softness_ev	0.2772387025228722
PM7_Chemical_Potential_ev	-5.343
PM7_Electronigativity_ev	5.343
PM7_Back_Donation_Energy_ev	-0.90175
PM7_Electrophilicity_ev	3.9572565844191847
OPENEYE_Name	2-[2-[4-(2-cyclohexylacetyl)piperazin-1-yl]ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILES	c1c(nc2n(c1=O)nc(s2)NCCN3CCN(CC3)C(=O)CC4CCCCC4)CC
Canonical_SMILES	CCc1nc2sc(nn2c(=O)c1)NCCN1CCN(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)/f/h22H
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)
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:62nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;7.2906,5.7075,0;11.5782,4.4125,0;10.6388,4.0695,0;11.7566,5.3965,0;9.87,4.7171,0;10.9878,6.0441,0;7.2931,3.9769,0;5.7907,4.8442,0;6.7906,3.1064,0;5.2882,3.9737,0;10.0406,5.7077,0;-1.735,2.0007,0;-.8675,1.5032,0;8.2906,5.7076,0;5.2857,2.2345,0;4.7857,1.3684,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;6.7906,4.8415,0;5.7856,3.1005,0;4.2858,.5024,0;.8675,-1.4978,0;6.7905,6.5735,0;2.6938,1.3169,0;-.4327,-.2506,0;12.0782,4.411,0;11.6645,3.92,0;10.8888,3.6365,0;10.2555,3.7485,0;12.0078,5.8288,0;12.2258,5.2237,0;9.62,4.2841,0;9.3998,4.8872,0;10.7403,6.4785,0;11.372,6.364,0;7.6755,4.299,0;7.6764,3.6558,0;5.321,5.0156,0;5.8784,5.3364,0;7.2608,2.9363,0;6.7057,2.6136,0;4.9039,3.6538,0;4.9057,4.2958,0;9.9557,6.2004,0;-1.9837,1.5669,0;-1.4863,2.4344,0;-2.1687,2.2494,0;-1.1162,1.0695,0;-.6188,1.937,0;8.2906,6.2076,0;8.2906,5.2076,0;4.8527,2.4844,0;5.7187,1.9845,0;5.2188,1.1184,0;4.3527,1.6184,0;4.5358,.0694,0;
Duplicates	CHEMBL5198827_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198827_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198827_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198827_p0.sdf