CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186050_t1 (2527875)

Formula C₂₄H₂₅N₉O₂S

MW 503.58

InChIKey ZEFNJUMHRKWNNA-PAIUYCELNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.28

logP 6.2832

PSA 159.23

MR 138.983

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.88097

PM7_Total_Energy_ev -5724.93243

PM7_Electronic_Energy_ev -49789.92387

PM7_Dipole_Debye 4.68431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.984

PM7_LUMO_Energy_ev -1.285

PM7_COSMO_Area_square_ang 515.21

PM7_COSMO_Volue_cubic_ang 572.12

PM7_Electron_Affinity_ev 1.285

PM7_Ionization_Energy_ev 7.984

PM7_Energy_Gap_ev 6.699

PM7_Global_Hardness_ev 3.3495

PM7_Global_Softness_ev 0.29855202268995373

PM7_Chemical_Potential_ev -4.6345

PM7_Electronigativity_ev 4.6345

PM7_Back_Donation_Energy_ev -0.837375

PM7_Electrophilicity_ev 3.206238281833109

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

SMILES c1ccc(cc1)Nc2nc(nc(n2)N=NCc3ccc(cc3)N(C)C)Nc4ccc(cc4)S(=O)(=O)N

Canonical_SMILES CN(c1ccc(cc1)C/N=N/c1nc(Nc2ccccc2)nc(n1)Nc1ccc(cc1)S(=O)(=O)N)C

InChI 1/C24H25N9O2S/c1-33(2)20-12-8-17(9-13-20)16-26-32-24-30-22(27-18-6-4-3-5-7-18)29-23(31-24)28-19-10-14-21(15-11-19)36(25,34)35/h3-15H,16H2,1-2H3,(H2,25,34,35)(H2,27,28,29,30,31)/f/h27-28H,25H2

InChI_3D 1S/C24H25N9O2S/c1-33(2)20-12-8-17(9-13-20)16-26-32-24-30-22(27-18-6-4-3-5-7-18)29-23(31-24)28-19-10-14-21(15-11-19)36(25,34)35/h3-15H,16H2,1-2H3,(H2,25,34,35)(H2,27,28,29,30,31)/b32-26+

AuxInfo 1/1/N:23,24,1,2,3,6,7,4,5,10,11,8,9,12,13,22,14,15,16,17,18,19,20,21,29,28,30,31,25,26,27,32,33,34,35,36/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(34,35)/F:m/E:m/CRV:36.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;s11;s4d5;d6s7;s10d11;s8d9;s12d13;;;;s14;;;d19s20;s19d21;d20s21;s22;;s15s19;s16s20;s21w28;s17s23s24;;;s18s29d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s23;s24;s24;s24;s29;s29;s30;s31;/rC:-.8764,3.5078,0;-.0074,3.0129,0;-1.7424,3.0078,0;6.0651,.4847,0;5.2021,1.9898,0;-.0044,2.0077,0;-1.7394,2.0026,0;6.9372,.9847,0;6.0741,2.4898,0;.0044,-4.0027,0;-.8631,-2.5002,0;-.8662,-4.5053,0;-1.7337,-3.0028,0;5.202,.9898,0;-.8704,1.4974,0;.0015,-3.0027,0;6.9461,1.9898,0;-1.7396,-4.0079,0;;.8675,-1.5027,0;1.735,0,0;4.3345,.4923,0;8.6781,1.9847,0;7.8165,3.4873,0;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;7.8135,2.4873,0;-2.1056,-5.3739,0;-3.1056,-3.6419,0;-2.6056,-4.5079,0;-.8779,4.0078,0;.4245,3.2648,0;-2.1758,3.2571,0;6.0629,-.0153,0;4.7694,2.2405,0;.43,1.7603,0;-2.1725,1.7526,0;7.3687,.7322,0;6.0741,2.9898,0;.4378,-4.2521,0;-.8624,-2.0002,0;-.8647,-5.0053,0;-2.1659,-2.7515,0;4.0858,.9261,0;4.5833,.0586,0;8.4268,1.5524,0;8.9294,2.417,0;9.1104,1.7334,0;8.3165,3.4858,0;7.3165,3.4887,0;7.818,3.9873,0;-3.4716,-5.5079,0;-3.9046,-4.7579,0;-1.2998,.2462,0;1.3005,-2.7527,0;

Duplicates CHEMBL5186050_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186050_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186050_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186050_t1.sdf

Formula	C₂₄H₂₅N₉O₂S
MW	503.58
InChIKey	ZEFNJUMHRKWNNA-PAIUYCELNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.28
logP	6.2832
PSA	159.23
MR	138.983
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.88097
PM7_Total_Energy_ev	-5724.93243
PM7_Electronic_Energy_ev	-49789.92387
PM7_Dipole_Debye	4.68431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.984
PM7_LUMO_Energy_ev	-1.285
PM7_COSMO_Area_square_ang	515.21
PM7_COSMO_Volue_cubic_ang	572.12
PM7_Electron_Affinity_ev	1.285
PM7_Ionization_Energy_ev	7.984
PM7_Energy_Gap_ev	6.699
PM7_Global_Hardness_ev	3.3495
PM7_Global_Softness_ev	0.29855202268995373
PM7_Chemical_Potential_ev	-4.6345
PM7_Electronigativity_ev	4.6345
PM7_Back_Donation_Energy_ev	-0.837375
PM7_Electrophilicity_ev	3.206238281833109
OPENEYE_Name	4-[[4-anilino-6-[(~{E})-[4-(dimethylamino)phenyl]methylazo]-1,3,5-triazin-2-yl]amino]benzenesulfonamide
SMILES	c1ccc(cc1)Nc2nc(nc(n2)N=NCc3ccc(cc3)N(C)C)Nc4ccc(cc4)S(=O)(=O)N
Canonical_SMILES	CN(c1ccc(cc1)C/N=N/c1nc(Nc2ccccc2)nc(n1)Nc1ccc(cc1)S(=O)(=O)N)C
InChI	1/C24H25N9O2S/c1-33(2)20-12-8-17(9-13-20)16-26-32-24-30-22(27-18-6-4-3-5-7-18)29-23(31-24)28-19-10-14-21(15-11-19)36(25,34)35/h3-15H,16H2,1-2H3,(H2,25,34,35)(H2,27,28,29,30,31)/f/h27-28H,25H2
InChI_3D	1S/C24H25N9O2S/c1-33(2)20-12-8-17(9-13-20)16-26-32-24-30-22(27-18-6-4-3-5-7-18)29-23(31-24)28-19-10-14-21(15-11-19)36(25,34)35/h3-15H,16H2,1-2H3,(H2,25,34,35)(H2,27,28,29,30,31)/b32-26+
AuxInfo	1/1/N:23,24,1,2,3,6,7,4,5,10,11,8,9,12,13,22,14,15,16,17,18,19,20,21,29,28,30,31,25,26,27,32,33,34,35,36/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(34,35)/F:m/E:m/CRV:36.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;s11;s4d5;d6s7;s10d11;s8d9;s12d13;;;;s14;;;d19s20;s19d21;d20s21;s22;;s15s19;s16s20;s21w28;s17s23s24;;;s18s29d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s23;s24;s24;s24;s29;s29;s30;s31;/rC:-.8764,3.5078,0;-.0074,3.0129,0;-1.7424,3.0078,0;6.0651,.4847,0;5.2021,1.9898,0;-.0044,2.0077,0;-1.7394,2.0026,0;6.9372,.9847,0;6.0741,2.4898,0;.0044,-4.0027,0;-.8631,-2.5002,0;-.8662,-4.5053,0;-1.7337,-3.0028,0;5.202,.9898,0;-.8704,1.4974,0;.0015,-3.0027,0;6.9461,1.9898,0;-1.7396,-4.0079,0;;.8675,-1.5027,0;1.735,0,0;4.3345,.4923,0;8.6781,1.9847,0;7.8165,3.4873,0;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;7.8135,2.4873,0;-2.1056,-5.3739,0;-3.1056,-3.6419,0;-2.6056,-4.5079,0;-.8779,4.0078,0;.4245,3.2648,0;-2.1758,3.2571,0;6.0629,-.0153,0;4.7694,2.2405,0;.43,1.7603,0;-2.1725,1.7526,0;7.3687,.7322,0;6.0741,2.9898,0;.4378,-4.2521,0;-.8624,-2.0002,0;-.8647,-5.0053,0;-2.1659,-2.7515,0;4.0858,.9261,0;4.5833,.0586,0;8.4268,1.5524,0;8.9294,2.417,0;9.1104,1.7334,0;8.3165,3.4858,0;7.3165,3.4887,0;7.818,3.9873,0;-3.4716,-5.5079,0;-3.9046,-4.7579,0;-1.2998,.2462,0;1.3005,-2.7527,0;
Duplicates	CHEMBL5186050_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186050_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186050_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186050_t1.sdf