CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194622_t0 (2537251)

Formula C₂₂H₂₀N₈O₂S

MW 460.51

InChIKey RDUYQDJCABRZBE-HYHHEHLANA-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 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 5.4523

PSA 155.66

MR 127.387

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.93436

PM7_Total_Energy_ev -5226.35162

PM7_Electronic_Energy_ev -43042.23285

PM7_Dipole_Debye 6.17472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.984

PM7_LUMO_Energy_ev -1.005

PM7_COSMO_Area_square_ang 466.19

PM7_COSMO_Volue_cubic_ang 516.35

PM7_Electron_Affinity_ev 1.005

PM7_Ionization_Energy_ev 8.984

PM7_Energy_Gap_ev 7.979

PM7_Global_Hardness_ev 3.9895

PM7_Global_Softness_ev 0.25065797719012406

PM7_Chemical_Potential_ev -4.9945

PM7_Electronigativity_ev 4.9945

PM7_Back_Donation_Energy_ev -0.997375

PM7_Electrophilicity_ev 3.1263354117057274

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

SMILES c1ccc(cc1)C=NNc2nc(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)Nc4ccccc4

Canonical_SMILES NS(=O)(=O)c1ccc(cc1)Nc1nc(N/N=C/c2ccccc2)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/h1-15H,(H2,23,31,32)(H3,25,26,27,28,29,30)/f/h25-26,30H,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/h1-15H,(H2,23,31,32)(H3,25,26,27,28,29,30)/b24-15+

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;w22;;s16s19;s17s20;s21s26;;;s18s27d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s27;s27;s28;s29;s30;/rC:6.9372,-1.0206,0;-.8764,3.5078,0;6.0711,-1.5205,0;6.943,-.0205,0;-.0074,3.0129,0;-1.7424,3.0078,0;5.2021,-1.0154,0;6.074,.4846,0;-.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;5.1991,-.0102,0;-.8704,1.4974,0;.0015,-3.0027,0;-1.7396,-4.0079,0;;.8675,-1.5027,0;1.735,0,0;4.3345,.4923,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;3.467,-.0051,0;-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;7.3694,-1.2718,0;-.8779,4.0078,0;6.0703,-2.0205,0;7.3771,.2276,0;.4245,3.2648,0;-2.1758,3.2571,0;4.769,-1.2654,0;6.0769,.9846,0;.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;4.336,.9923,0;-3.4716,-5.5079,0;-3.9046,-4.7579,0;-1.2998,.2462,0;1.3005,-2.7527,0;2.604,.9974,0;

Duplicates CHEMBL5194622_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194622_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194622_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194622_t0.sdf

Formula	C₂₂H₂₀N₈O₂S
MW	460.51
InChIKey	RDUYQDJCABRZBE-HYHHEHLANA-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	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	5.4523
PSA	155.66
MR	127.387
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.93436
PM7_Total_Energy_ev	-5226.35162
PM7_Electronic_Energy_ev	-43042.23285
PM7_Dipole_Debye	6.17472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.984
PM7_LUMO_Energy_ev	-1.005
PM7_COSMO_Area_square_ang	466.19
PM7_COSMO_Volue_cubic_ang	516.35
PM7_Electron_Affinity_ev	1.005
PM7_Ionization_Energy_ev	8.984
PM7_Energy_Gap_ev	7.979
PM7_Global_Hardness_ev	3.9895
PM7_Global_Softness_ev	0.25065797719012406
PM7_Chemical_Potential_ev	-4.9945
PM7_Electronigativity_ev	4.9945
PM7_Back_Donation_Energy_ev	-0.997375
PM7_Electrophilicity_ev	3.1263354117057274
OPENEYE_Name	4-[[4-anilino-6-[(2~{E})-2-benzylidenehydrazino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide
SMILES	c1ccc(cc1)C=NNc2nc(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)Nc4ccccc4
Canonical_SMILES	NS(=O)(=O)c1ccc(cc1)Nc1nc(N/N=C/c2ccccc2)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/h1-15H,(H2,23,31,32)(H3,25,26,27,28,29,30)/f/h25-26,30H,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/h1-15H,(H2,23,31,32)(H3,25,26,27,28,29,30)/b24-15+
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;w22;;s16s19;s17s20;s21s26;;;s18s27d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s27;s27;s28;s29;s30;/rC:6.9372,-1.0206,0;-.8764,3.5078,0;6.0711,-1.5205,0;6.943,-.0205,0;-.0074,3.0129,0;-1.7424,3.0078,0;5.2021,-1.0154,0;6.074,.4846,0;-.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;5.1991,-.0102,0;-.8704,1.4974,0;.0015,-3.0027,0;-1.7396,-4.0079,0;;.8675,-1.5027,0;1.735,0,0;4.3345,.4923,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;3.467,-.0051,0;-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;7.3694,-1.2718,0;-.8779,4.0078,0;6.0703,-2.0205,0;7.3771,.2276,0;.4245,3.2648,0;-2.1758,3.2571,0;4.769,-1.2654,0;6.0769,.9846,0;.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;4.336,.9923,0;-3.4716,-5.5079,0;-3.9046,-4.7579,0;-1.2998,.2462,0;1.3005,-2.7527,0;2.604,.9974,0;
Duplicates	CHEMBL5194622_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194622_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194622_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194622_t0.sdf