CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194622_t1 (2537252)

Formula C₂₂H₂₀N₈O₂S

MW 460.51

InChIKey CGDXEWFMRWMJPX-OLRSVKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 6.2172

PSA 155.99

MR 124.776

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.89914

PM7_Total_Energy_ev -5225.70776

PM7_Electronic_Energy_ev -43266.84226

PM7_Dipole_Debye 4.64264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.035

PM7_LUMO_Energy_ev -1.412

PM7_COSMO_Area_square_ang 468.18

PM7_COSMO_Volue_cubic_ang 520.83

PM7_Electron_Affinity_ev 1.412

PM7_Ionization_Energy_ev 9.035

PM7_Energy_Gap_ev 7.623

PM7_Global_Hardness_ev 3.8115

PM7_Global_Softness_ev 0.26236389872753507

PM7_Chemical_Potential_ev -5.2235

PM7_Electronigativity_ev 5.2235

PM7_Back_Donation_Energy_ev -0.952875

PM7_Electrophilicity_ev 3.5792932244523152

OPENEYE_Name 4-[[4-anilino-6-[(~{E})-benzylazo]-1,3,5-triazin-2-yl]amino]benzenesulfonamide

SMILES c1ccc(cc1)CN=Nc2nc(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)Nc4ccccc4

Canonical_SMILES NS(=O)(=O)c1ccc(cc1)Nc1nc(/N=N/Cc2ccccc2)nc(n1)Nc1ccccc1

InChI 1/C22H20N8O2S/c23-33(31,32)19-13-11-18(12-14-19)26-21-27-20(25-17-9-5-2-6-10-17)28-22(29-21)30-24-15-16-7-3-1-4-8-16/h1-14H,15H2,(H2,23,31,32)(H2,25,26,27,28,29)/f/h25-26H,23H2

InChI_3D 1S/C22H20N8O2S/c23-33(31,32)19-13-11-18(12-14-19)26-21-27-20(25-17-9-5-2-6-10-17)28-22(29-21)30-24-15-16-7-3-1-4-8-16/h1-14H,15H2,(H2,23,31,32)(H2,25,26,27,28,29)/b30-24+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,22,15,16,17,18,19,20,21,27,26,28,29,23,24,25,30,31,32,33/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(31,32)/F:m/E:m/CRV:33.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;d9s10;s11d12;s13d14;;;;s15;d19s20;s19d21;d20s21;s22;;s16s19;s17s20;s21w26;;;s18s27d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s27;s27;s28;s29;/rC:6.0845,3.4924,0;-.8764,3.5078,0;6.0844,2.4924,0;5.2213,3.9975,0;-.0074,3.0129,0;-1.7424,3.0078,0;5.2124,1.9923,0;4.3493,3.4974,0;-.0044,2.0077,0;-1.7394,2.0026,0;.0044,-4.0027,0;-.8631,-2.5002,0;-.8662,-4.5053,0;-1.7337,-3.0028,0;4.3404,2.4923,0;-.8704,1.4974,0;.0015,-3.0027,0;-1.7396,-4.0079,0;;.8675,-1.5027,0;1.735,0,0;3.4729,1.9949,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;2.6054,1.4974,0;-3.4716,-5.0079,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-2.1056,-5.3739,0;-3.1056,-3.6419,0;-2.6056,-4.5079,0;6.5182,3.7411,0;-.8779,4.0078,0;6.517,2.2417,0;5.2235,4.4975,0;.4245,3.2648,0;-2.1758,3.2571,0;5.2124,1.4923,0;3.9178,3.75,0;.43,1.7603,0;-2.1725,1.7526,0;.4378,-4.2521,0;-.8624,-2.0002,0;-.8647,-5.0053,0;-2.1659,-2.7515,0;3.7217,1.5611,0;3.2242,2.4286,0;-3.4716,-5.5079,0;-3.9046,-4.7579,0;-1.2998,.2462,0;1.3005,-2.7527,0;

Duplicates CHEMBL5194622_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194622_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194622_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194622_t1.sdf

Formula	C₂₂H₂₀N₈O₂S
MW	460.51
InChIKey	CGDXEWFMRWMJPX-OLRSVKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	6.2172
PSA	155.99
MR	124.776
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.89914
PM7_Total_Energy_ev	-5225.70776
PM7_Electronic_Energy_ev	-43266.84226
PM7_Dipole_Debye	4.64264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.035
PM7_LUMO_Energy_ev	-1.412
PM7_COSMO_Area_square_ang	468.18
PM7_COSMO_Volue_cubic_ang	520.83
PM7_Electron_Affinity_ev	1.412
PM7_Ionization_Energy_ev	9.035
PM7_Energy_Gap_ev	7.623
PM7_Global_Hardness_ev	3.8115
PM7_Global_Softness_ev	0.26236389872753507
PM7_Chemical_Potential_ev	-5.2235
PM7_Electronigativity_ev	5.2235
PM7_Back_Donation_Energy_ev	-0.952875
PM7_Electrophilicity_ev	3.5792932244523152
OPENEYE_Name	4-[[4-anilino-6-[(~{E})-benzylazo]-1,3,5-triazin-2-yl]amino]benzenesulfonamide
SMILES	c1ccc(cc1)CN=Nc2nc(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)Nc4ccccc4
Canonical_SMILES	NS(=O)(=O)c1ccc(cc1)Nc1nc(/N=N/Cc2ccccc2)nc(n1)Nc1ccccc1
InChI	1/C22H20N8O2S/c23-33(31,32)19-13-11-18(12-14-19)26-21-27-20(25-17-9-5-2-6-10-17)28-22(29-21)30-24-15-16-7-3-1-4-8-16/h1-14H,15H2,(H2,23,31,32)(H2,25,26,27,28,29)/f/h25-26H,23H2
InChI_3D	1S/C22H20N8O2S/c23-33(31,32)19-13-11-18(12-14-19)26-21-27-20(25-17-9-5-2-6-10-17)28-22(29-21)30-24-15-16-7-3-1-4-8-16/h1-14H,15H2,(H2,23,31,32)(H2,25,26,27,28,29)/b30-24+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,22,15,16,17,18,19,20,21,27,26,28,29,23,24,25,30,31,32,33/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(31,32)/F:m/E:m/CRV:33.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;d9s10;s11d12;s13d14;;;;s15;d19s20;s19d21;d20s21;s22;;s16s19;s17s20;s21w26;;;s18s27d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s27;s27;s28;s29;/rC:6.0845,3.4924,0;-.8764,3.5078,0;6.0844,2.4924,0;5.2213,3.9975,0;-.0074,3.0129,0;-1.7424,3.0078,0;5.2124,1.9923,0;4.3493,3.4974,0;-.0044,2.0077,0;-1.7394,2.0026,0;.0044,-4.0027,0;-.8631,-2.5002,0;-.8662,-4.5053,0;-1.7337,-3.0028,0;4.3404,2.4923,0;-.8704,1.4974,0;.0015,-3.0027,0;-1.7396,-4.0079,0;;.8675,-1.5027,0;1.735,0,0;3.4729,1.9949,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;2.6054,1.4974,0;-3.4716,-5.0079,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-2.1056,-5.3739,0;-3.1056,-3.6419,0;-2.6056,-4.5079,0;6.5182,3.7411,0;-.8779,4.0078,0;6.517,2.2417,0;5.2235,4.4975,0;.4245,3.2648,0;-2.1758,3.2571,0;5.2124,1.4923,0;3.9178,3.75,0;.43,1.7603,0;-2.1725,1.7526,0;.4378,-4.2521,0;-.8624,-2.0002,0;-.8647,-5.0053,0;-2.1659,-2.7515,0;3.7217,1.5611,0;3.2242,2.4286,0;-3.4716,-5.5079,0;-3.9046,-4.7579,0;-1.2998,.2462,0;1.3005,-2.7527,0;
Duplicates	CHEMBL5194622_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194622_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194622_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194622_t1.sdf