CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193921 (2536477)

Formula C₂₀H₂₆N₆O₂S₂

MW 446.58

InChIKey CCAHZIIOLWWMSS-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 5.4902

PSA 150.72

MR 123.03

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.74756

PM7_Total_Energy_ev -4868.46786

PM7_Electronic_Energy_ev -45001.6859

PM7_Dipole_Debye 5.15975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.922

PM7_LUMO_Energy_ev -0.816

PM7_COSMO_Area_square_ang 406.91

PM7_COSMO_Volue_cubic_ang 521.69

PM7_Electron_Affinity_ev 0.816

PM7_Ionization_Energy_ev 8.922

PM7_Energy_Gap_ev 8.106

PM7_Global_Hardness_ev 4.053

PM7_Global_Softness_ev 0.2467308166790032

PM7_Chemical_Potential_ev -4.869

PM7_Electronigativity_ev 4.869

PM7_Back_Donation_Energy_ev -1.01325

PM7_Electrophilicity_ev 2.924643597335307

OPENEYE_Name 5-(2-aminopyrimidin-4-yl)-2-~{tert}-butyl-4-[3-[[ethyl(methyl)sulfamoyl]amino]phenyl]thiazole

SMILES c1cc(cc(c1)NS(=O)(=O)N(C)CC)c2c(sc(n2)C(C)(C)C)c3ccnc(n3)N

Canonical_SMILES CCN(S(=O)(=O)Nc1cccc(c1)c1nc(sc1c1ccnc(n1)N)C(C)(C)C)C

InChI 1/C20H26N6O2S2/c1-6-26(5)30(27,28)25-14-9-7-8-13(12-14)16-17(15-10-11-22-19(21)23-15)29-18(24-16)20(2,3)4/h7-12,25H,6H2,1-5H3,(H2,21,22,23)/f/h21H2

InChI_3D 1S/C20H26N6O2S2/c1-6-26(5)30(27,28)25-14-9-7-8-13(12-14)16-17(15-10-11-22-19(21)23-15)29-18(24-16)20(2,3)4/h7-12,25H,6H2,1-5H3,(H2,21,22,23)

AuxInfo 1/1/N:14,15,16,17,18,19,1,2,3,4,6,5,7,8,9,10,11,12,13,20,24,21,23,22,25,26,27,28,29,30/E:(2,3,4)(27,28)/F:m/E:m/CRV:30.6/rA:56cCCCCCCCCCCCCCCCCCCCCNNNNNNOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2d5;d3s5;s4;s7;s9d10;;;;;;;;s14;s12s15s16s17;s6d13;s10d12;d9s13;s13;s8;s18s19;;;s11s12;s25s26d27d28;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s24;s24;s25;/rC:3.7856,-.4793,0;2.8364,-.7941,0;4.5347,-1.1495,0;;3.3779,-2.4425,0;0,1.0051,0;2.6287,-1.7723,0;4.3347,-2.1346,0;.8674,-.4976,0;1.6782,-2.0829,0;.8674,-1.4976,0;.3675,-3.0381,0;1.7348,1.0051,0;8.4706,-3.5108,0;.5911,-4.4345,0;-1.0289,-3.2617,0;-.8053,-4.6582,0;7.1849,-1.1985,0;7.7253,-2.8441,0;-.2189,-3.8481,0;.8674,1.5126,0;1.3691,-3.0354,0;1.7348,0,0;3.2529,1.8757,0;5.0799,-2.8013,0;6.9801,-2.1773,0;5.718,-1.5392,0;6.342,-3.4394,0;.0564,-2.0831,0;6.03,-2.4893,0;3.8873,.0103,0;2.4638,-.4607,0;5.0093,-.9921,0;-.4327,-.2506,0;3.274,-2.9316,0;-.4337,1.2538,0;8.804,-3.1382,0;8.1372,-3.8835,0;8.8432,-3.8442,0;.2979,-4.8396,0;.8843,-4.0295,0;.9961,-4.7277,0;-1.3221,-3.6668,0;-.7357,-2.8567,0;-1.4339,-2.9685,0;-.4003,-4.9514,0;-1.2103,-4.365,0;-1.0985,-5.0632,0;6.6955,-1.0961,0;7.6743,-1.3009,0;7.2873,-.7091,0;7.392,-3.2167,0;8.0587,-2.4714,0;3.2543,2.3757,0;3.6852,1.6245,0;4.9775,-3.2907,0;

Duplicates CHEMBL5193921

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193921.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193921.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193921.sdf

Formula	C₂₀H₂₆N₆O₂S₂
MW	446.58
InChIKey	CCAHZIIOLWWMSS-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	5.4902
PSA	150.72
MR	123.03
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.74756
PM7_Total_Energy_ev	-4868.46786
PM7_Electronic_Energy_ev	-45001.6859
PM7_Dipole_Debye	5.15975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.922
PM7_LUMO_Energy_ev	-0.816
PM7_COSMO_Area_square_ang	406.91
PM7_COSMO_Volue_cubic_ang	521.69
PM7_Electron_Affinity_ev	0.816
PM7_Ionization_Energy_ev	8.922
PM7_Energy_Gap_ev	8.106
PM7_Global_Hardness_ev	4.053
PM7_Global_Softness_ev	0.2467308166790032
PM7_Chemical_Potential_ev	-4.869
PM7_Electronigativity_ev	4.869
PM7_Back_Donation_Energy_ev	-1.01325
PM7_Electrophilicity_ev	2.924643597335307
OPENEYE_Name	5-(2-aminopyrimidin-4-yl)-2-~{tert}-butyl-4-[3-[[ethyl(methyl)sulfamoyl]amino]phenyl]thiazole
SMILES	c1cc(cc(c1)NS(=O)(=O)N(C)CC)c2c(sc(n2)C(C)(C)C)c3ccnc(n3)N
Canonical_SMILES	CCN(S(=O)(=O)Nc1cccc(c1)c1nc(sc1c1ccnc(n1)N)C(C)(C)C)C
InChI	1/C20H26N6O2S2/c1-6-26(5)30(27,28)25-14-9-7-8-13(12-14)16-17(15-10-11-22-19(21)23-15)29-18(24-16)20(2,3)4/h7-12,25H,6H2,1-5H3,(H2,21,22,23)/f/h21H2
InChI_3D	1S/C20H26N6O2S2/c1-6-26(5)30(27,28)25-14-9-7-8-13(12-14)16-17(15-10-11-22-19(21)23-15)29-18(24-16)20(2,3)4/h7-12,25H,6H2,1-5H3,(H2,21,22,23)
AuxInfo	1/1/N:14,15,16,17,18,19,1,2,3,4,6,5,7,8,9,10,11,12,13,20,24,21,23,22,25,26,27,28,29,30/E:(2,3,4)(27,28)/F:m/E:m/CRV:30.6/rA:56cCCCCCCCCCCCCCCCCCCCCNNNNNNOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2d5;d3s5;s4;s7;s9d10;;;;;;;;s14;s12s15s16s17;s6d13;s10d12;d9s13;s13;s8;s18s19;;;s11s12;s25s26d27d28;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s24;s24;s25;/rC:3.7856,-.4793,0;2.8364,-.7941,0;4.5347,-1.1495,0;;3.3779,-2.4425,0;0,1.0051,0;2.6287,-1.7723,0;4.3347,-2.1346,0;.8674,-.4976,0;1.6782,-2.0829,0;.8674,-1.4976,0;.3675,-3.0381,0;1.7348,1.0051,0;8.4706,-3.5108,0;.5911,-4.4345,0;-1.0289,-3.2617,0;-.8053,-4.6582,0;7.1849,-1.1985,0;7.7253,-2.8441,0;-.2189,-3.8481,0;.8674,1.5126,0;1.3691,-3.0354,0;1.7348,0,0;3.2529,1.8757,0;5.0799,-2.8013,0;6.9801,-2.1773,0;5.718,-1.5392,0;6.342,-3.4394,0;.0564,-2.0831,0;6.03,-2.4893,0;3.8873,.0103,0;2.4638,-.4607,0;5.0093,-.9921,0;-.4327,-.2506,0;3.274,-2.9316,0;-.4337,1.2538,0;8.804,-3.1382,0;8.1372,-3.8835,0;8.8432,-3.8442,0;.2979,-4.8396,0;.8843,-4.0295,0;.9961,-4.7277,0;-1.3221,-3.6668,0;-.7357,-2.8567,0;-1.4339,-2.9685,0;-.4003,-4.9514,0;-1.2103,-4.365,0;-1.0985,-5.0632,0;6.6955,-1.0961,0;7.6743,-1.3009,0;7.2873,-.7091,0;7.392,-3.2167,0;8.0587,-2.4714,0;3.2543,2.3757,0;3.6852,1.6245,0;4.9775,-3.2907,0;
Duplicates	CHEMBL5193921
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193921.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193921.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193921.sdf