CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189506_t1 (2531591)

Formula C₂₄H₂₂N₈O₂S

MW 486.55

InChIKey SDEZFWLRTKWKAA-PAIUYCELNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 6.7734

PSA 155.99

MR 133.916

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.65889

PM7_Total_Energy_ev -5497.98688

PM7_Electronic_Energy_ev -46143.27536

PM7_Dipole_Debye 5.97634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.972

PM7_LUMO_Energy_ev -1.596

PM7_COSMO_Area_square_ang 500.03

PM7_COSMO_Volue_cubic_ang 556.04

PM7_Electron_Affinity_ev 1.596

PM7_Ionization_Energy_ev 8.972

PM7_Energy_Gap_ev 7.376

PM7_Global_Hardness_ev 3.688

PM7_Global_Softness_ev 0.27114967462039047

PM7_Chemical_Potential_ev -5.284

PM7_Electronigativity_ev 5.284

PM7_Back_Donation_Energy_ev -0.922

PM7_Electrophilicity_ev 3.7853383947939263

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

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

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

InChI 1/C24H22N8O2S/c25-35(33,34)21-15-13-20(14-16-21)28-23-29-22(27-19-11-5-2-6-12-19)30-24(31-23)32-26-17-7-10-18-8-3-1-4-9-18/h1-9,11-17H,10H2,(H2,25,33,34)(H2,27,28,29,30,31)/f/h27-28H,25H2

InChI_3D 1S/C24H22N8O2S/c25-35(33,34)21-15-13-20(14-16-21)28-23-29-22(27-19-11-5-2-6-12-19)30-24(31-23)32-26-17-7-10-18-8-3-1-4-9-18/h1-9,11-17H,10H2,(H2,25,33,34)(H2,27,28,29,30,31)/b17-7+,32-26+

AuxInfo 1/1/N:1,2,3,4,5,6,23,7,8,22,9,10,11,12,13,14,24,15,16,17,18,19,20,21,29,28,30,31,25,26,27,32,33,34,35/E:(3,4)(5,6)(8,9)(11,12)(13,14)(15,16)(33,34)/F:m/E:m/CRV:35.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;d9s10;s11d12;s13d14;;;;s15;s22;w23;d19s20;s19d21;d20s21;s24;;s16s19;s17s20;s21w28;;;s18s29d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s24;s29;s29;s30;s31;/rC:6.9549,4.9898,0;-.8764,3.5078,0;6.9549,3.9898,0;6.0918,5.4949,0;-.0074,3.0129,0;-1.7424,3.0078,0;6.0828,3.4898,0;5.2198,4.9949,0;-.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;5.2109,3.9898,0;-.8704,1.4974,0;.0015,-3.0027,0;-1.7396,-4.0079,0;;.8675,-1.5027,0;1.735,0,0;4.3434,3.4923,0;3.4759,2.9949,0;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;7.3887,5.2385,0;-.8779,4.0078,0;7.3875,3.7391,0;6.094,5.9949,0;.4245,3.2648,0;-2.1758,3.2571,0;6.0828,2.9898,0;4.7883,5.2474,0;.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;4.5921,3.0586,0;4.0947,3.9261,0;3.0436,3.2462,0;3.9052,1.7436,0;-3.4716,-5.5079,0;-3.9046,-4.7579,0;-1.2998,.2462,0;1.3005,-2.7527,0;

Duplicates CHEMBL5189506_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189506_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189506_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189506_t1.sdf

Formula	C₂₄H₂₂N₈O₂S
MW	486.55
InChIKey	SDEZFWLRTKWKAA-PAIUYCELNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	6.7734
PSA	155.99
MR	133.916
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.65889
PM7_Total_Energy_ev	-5497.98688
PM7_Electronic_Energy_ev	-46143.27536
PM7_Dipole_Debye	5.97634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.972
PM7_LUMO_Energy_ev	-1.596
PM7_COSMO_Area_square_ang	500.03
PM7_COSMO_Volue_cubic_ang	556.04
PM7_Electron_Affinity_ev	1.596
PM7_Ionization_Energy_ev	8.972
PM7_Energy_Gap_ev	7.376
PM7_Global_Hardness_ev	3.688
PM7_Global_Softness_ev	0.27114967462039047
PM7_Chemical_Potential_ev	-5.284
PM7_Electronigativity_ev	5.284
PM7_Back_Donation_Energy_ev	-0.922
PM7_Electrophilicity_ev	3.7853383947939263
OPENEYE_Name	4-[[4-anilino-6-[(~{E})-[(~{E})-3-phenylprop-1-enyl]azo]-1,3,5-triazin-2-yl]amino]benzenesulfonamide
SMILES	c1ccc(cc1)CC=CN=Nc2nc(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)Nc4ccccc4
Canonical_SMILES	NS(=O)(=O)c1ccc(cc1)Nc1nc(/N=N/C=C/Cc2ccccc2)nc(n1)Nc1ccccc1
InChI	1/C24H22N8O2S/c25-35(33,34)21-15-13-20(14-16-21)28-23-29-22(27-19-11-5-2-6-12-19)30-24(31-23)32-26-17-7-10-18-8-3-1-4-9-18/h1-9,11-17H,10H2,(H2,25,33,34)(H2,27,28,29,30,31)/f/h27-28H,25H2
InChI_3D	1S/C24H22N8O2S/c25-35(33,34)21-15-13-20(14-16-21)28-23-29-22(27-19-11-5-2-6-12-19)30-24(31-23)32-26-17-7-10-18-8-3-1-4-9-18/h1-9,11-17H,10H2,(H2,25,33,34)(H2,27,28,29,30,31)/b17-7+,32-26+
AuxInfo	1/1/N:1,2,3,4,5,6,23,7,8,22,9,10,11,12,13,14,24,15,16,17,18,19,20,21,29,28,30,31,25,26,27,32,33,34,35/E:(3,4)(5,6)(8,9)(11,12)(13,14)(15,16)(33,34)/F:m/E:m/CRV:35.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;d9s10;s11d12;s13d14;;;;s15;s22;w23;d19s20;s19d21;d20s21;s24;;s16s19;s17s20;s21w28;;;s18s29d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s24;s29;s29;s30;s31;/rC:6.9549,4.9898,0;-.8764,3.5078,0;6.9549,3.9898,0;6.0918,5.4949,0;-.0074,3.0129,0;-1.7424,3.0078,0;6.0828,3.4898,0;5.2198,4.9949,0;-.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;5.2109,3.9898,0;-.8704,1.4974,0;.0015,-3.0027,0;-1.7396,-4.0079,0;;.8675,-1.5027,0;1.735,0,0;4.3434,3.4923,0;3.4759,2.9949,0;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;7.3887,5.2385,0;-.8779,4.0078,0;7.3875,3.7391,0;6.094,5.9949,0;.4245,3.2648,0;-2.1758,3.2571,0;6.0828,2.9898,0;4.7883,5.2474,0;.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;4.5921,3.0586,0;4.0947,3.9261,0;3.0436,3.2462,0;3.9052,1.7436,0;-3.4716,-5.5079,0;-3.9046,-4.7579,0;-1.2998,.2462,0;1.3005,-2.7527,0;
Duplicates	CHEMBL5189506_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189506_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189506_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189506_t1.sdf