CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196150 (2538905)

Formula C₂₁H₂₈N₈O₃S₂

MW 504.62

InChIKey HVRQPESQRRYRKS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 11

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.14

logP 2.2812

PSA 144.51

MR 143.599

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.30902

PM7_Total_Energy_ev -5684.68368

PM7_Electronic_Energy_ev -50996.25892

PM7_Dipole_Debye 4.96479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.389

PM7_LUMO_Energy_ev -0.793

PM7_COSMO_Area_square_ang 486.46

PM7_COSMO_Volue_cubic_ang 554.09

PM7_Electron_Affinity_ev 0.793

PM7_Ionization_Energy_ev 8.389

PM7_Energy_Gap_ev 7.596

PM7_Global_Hardness_ev 3.798

PM7_Global_Softness_ev 0.2632964718272775

PM7_Chemical_Potential_ev -4.591

PM7_Electronigativity_ev 4.591

PM7_Back_Donation_Energy_ev -0.9495

PM7_Electrophilicity_ev 2.774786861506056

OPENEYE_Name ~{N},~{N}-dimethyl-6-[4-(4-methylsulfonylpiperazin-1-yl)-6-morpholino-1,3,5-triazin-2-yl]-1,3-benzothiazol-2-amine

SMILES c1cc2c(cc1c3nc(nc(n3)N4CCOCC4)N5CCN(CC5)S(=O)(=O)C)sc(n2)N(C)C

Canonical_SMILES CN(c1sc2c(n1)ccc(c2)c1nc(nc(n1)N1CCOCC1)N1CCN(CC1)S(=O)(=O)C)C

InChI 1/C21H28N8O3S2/c1-26(2)21-22-16-5-4-15(14-17(16)33-21)18-23-19(25-20(24-18)28-10-12-32-13-11-28)27-6-8-29(9-7-27)34(3,30)31/h4-5,14H,6-13H2,1-3H3

InChI_3D 1S/C21H28N8O3S2/c1-26(2)21-22-16-5-4-15(14-17(16)33-21)18-23-19(25-20(24-18)28-10-12-32-13-11-28)27-6-8-29(9-7-27)34(3,30)31/h4-5,14H,6-13H2,1-3H3

AuxInfo 1/0/N:19,20,21,1,2,11,12,13,14,15,16,17,18,3,4,5,6,7,8,9,10,22,23,24,25,29,26,27,28,30,31,32,33,34/E:(1,2)(6,7)(8,9)(10,11)(12,13)(30,31)/CRV:34.6/rA:62nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;;;;s11;s12;;;s15;s16;;;;s5d10;d7s8;s7d9;d8s9;s8s11s12;s9s15s16;s13s14;s10s19s20;;;s17s18;s6s10;s21s28d30d31;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;.868,-.4978,0;.868,1.5138,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;-.8675,1.5032,0;-1.735,3.0059,0;-2.6025,1.5032,0;3.2858,.5023,0;-.8676,4.5035,0;-2.6024,4.5035,0;-.8676,5.5086,0;-2.6024,5.5086,0;-3.47,.0058,0;-4.3331,1.5109,0;-4.342,-.4943,0;-5.2051,1.0108,0;4.7857,1.3684,0;4.7859,-.3636,0;-1.735,8.0161,0;2.6938,-.3125,0;-.8675,2.5084,0;-1.735,.9955,0;-2.6025,2.5084,0;-1.735,4.0059,0;-3.47,1.0058,0;-1.735,6.0161,0;4.2858,.5024,0;-2.735,7.0161,0;-.735,7.0161,0;-5.214,.0057,0;2.6938,1.3169,0;-1.735,7.0161,0;-.4327,-.2506,0;.8677,-.9978,0;.868,2.0138,0;-.6975,4.0334,0;-.3751,4.5899,0;-3.0949,4.5899,0;-2.7726,4.0334,0;-.3754,5.4209,0;-.6948,5.9778,0;-2.7752,5.9778,0;-3.0946,5.4209,0;-2.9775,.0921,0;-3.3,-.4644,0;-4.653,1.8951,0;-4.0098,1.8923,0;-4.021,-.8776,0;-4.6631,-.8776,0;-5.6981,.9274,0;-5.3738,1.4815,0;4.3527,1.6184,0;5.0357,1.8014,0;5.2188,1.1184,0;4.3529,-.6137,0;5.2188,-.1136,0;5.0359,-.7966,0;-1.235,8.0161,0;-2.235,8.0161,0;-1.735,8.5161,0;

Duplicates CHEMBL5196150

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196150.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196150.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196150.sdf

Formula	C₂₁H₂₈N₈O₃S₂
MW	504.62
InChIKey	HVRQPESQRRYRKS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	11
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.14
logP	2.2812
PSA	144.51
MR	143.599
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.30902
PM7_Total_Energy_ev	-5684.68368
PM7_Electronic_Energy_ev	-50996.25892
PM7_Dipole_Debye	4.96479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.389
PM7_LUMO_Energy_ev	-0.793
PM7_COSMO_Area_square_ang	486.46
PM7_COSMO_Volue_cubic_ang	554.09
PM7_Electron_Affinity_ev	0.793
PM7_Ionization_Energy_ev	8.389
PM7_Energy_Gap_ev	7.596
PM7_Global_Hardness_ev	3.798
PM7_Global_Softness_ev	0.2632964718272775
PM7_Chemical_Potential_ev	-4.591
PM7_Electronigativity_ev	4.591
PM7_Back_Donation_Energy_ev	-0.9495
PM7_Electrophilicity_ev	2.774786861506056
OPENEYE_Name	~{N},~{N}-dimethyl-6-[4-(4-methylsulfonylpiperazin-1-yl)-6-morpholino-1,3,5-triazin-2-yl]-1,3-benzothiazol-2-amine
SMILES	c1cc2c(cc1c3nc(nc(n3)N4CCOCC4)N5CCN(CC5)S(=O)(=O)C)sc(n2)N(C)C
Canonical_SMILES	CN(c1sc2c(n1)ccc(c2)c1nc(nc(n1)N1CCOCC1)N1CCN(CC1)S(=O)(=O)C)C
InChI	1/C21H28N8O3S2/c1-26(2)21-22-16-5-4-15(14-17(16)33-21)18-23-19(25-20(24-18)28-10-12-32-13-11-28)27-6-8-29(9-7-27)34(3,30)31/h4-5,14H,6-13H2,1-3H3
InChI_3D	1S/C21H28N8O3S2/c1-26(2)21-22-16-5-4-15(14-17(16)33-21)18-23-19(25-20(24-18)28-10-12-32-13-11-28)27-6-8-29(9-7-27)34(3,30)31/h4-5,14H,6-13H2,1-3H3
AuxInfo	1/0/N:19,20,21,1,2,11,12,13,14,15,16,17,18,3,4,5,6,7,8,9,10,22,23,24,25,29,26,27,28,30,31,32,33,34/E:(1,2)(6,7)(8,9)(10,11)(12,13)(30,31)/CRV:34.6/rA:62nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;;;;s11;s12;;;s15;s16;;;;s5d10;d7s8;s7d9;d8s9;s8s11s12;s9s15s16;s13s14;s10s19s20;;;s17s18;s6s10;s21s28d30d31;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;.868,-.4978,0;.868,1.5138,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;-.8675,1.5032,0;-1.735,3.0059,0;-2.6025,1.5032,0;3.2858,.5023,0;-.8676,4.5035,0;-2.6024,4.5035,0;-.8676,5.5086,0;-2.6024,5.5086,0;-3.47,.0058,0;-4.3331,1.5109,0;-4.342,-.4943,0;-5.2051,1.0108,0;4.7857,1.3684,0;4.7859,-.3636,0;-1.735,8.0161,0;2.6938,-.3125,0;-.8675,2.5084,0;-1.735,.9955,0;-2.6025,2.5084,0;-1.735,4.0059,0;-3.47,1.0058,0;-1.735,6.0161,0;4.2858,.5024,0;-2.735,7.0161,0;-.735,7.0161,0;-5.214,.0057,0;2.6938,1.3169,0;-1.735,7.0161,0;-.4327,-.2506,0;.8677,-.9978,0;.868,2.0138,0;-.6975,4.0334,0;-.3751,4.5899,0;-3.0949,4.5899,0;-2.7726,4.0334,0;-.3754,5.4209,0;-.6948,5.9778,0;-2.7752,5.9778,0;-3.0946,5.4209,0;-2.9775,.0921,0;-3.3,-.4644,0;-4.653,1.8951,0;-4.0098,1.8923,0;-4.021,-.8776,0;-4.6631,-.8776,0;-5.6981,.9274,0;-5.3738,1.4815,0;4.3527,1.6184,0;5.0357,1.8014,0;5.2188,1.1184,0;4.3529,-.6137,0;5.2188,-.1136,0;5.0359,-.7966,0;-1.235,8.0161,0;-2.235,8.0161,0;-1.735,8.5161,0;
Duplicates	CHEMBL5196150
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196150.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196150.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196150.sdf