CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189506_t0 (2531590)

Formula C₂₄H₂₂N₈O₂S

MW 486.55

InChIKey NYNICPYINLZJRU-RYAYPPTHNA-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 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 4.23

logP 6.1174

PSA 155.66

MR 137.319

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.1072

PM7_Total_Energy_ev -5498.62046

PM7_Electronic_Energy_ev -45690.11803

PM7_Dipole_Debye 6.46386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.982

PM7_LUMO_Energy_ev -1.05

PM7_COSMO_Area_square_ang 501.75

PM7_COSMO_Volue_cubic_ang 552.34

PM7_Electron_Affinity_ev 1.05

PM7_Ionization_Energy_ev 8.982

PM7_Energy_Gap_ev 7.932

PM7_Global_Hardness_ev 3.966

PM7_Global_Softness_ev 0.2521432173474534

PM7_Chemical_Potential_ev -5.016

PM7_Electronigativity_ev 5.016

PM7_Back_Donation_Energy_ev -0.9915

PM7_Electrophilicity_ev 3.1719939485627835

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

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

Canonical_SMILES NS(=O)(=O)c1ccc(cc1)Nc1nc(N/N=C/C=C/c2ccccc2)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/h1-17H,(H2,25,33,34)(H3,27,28,29,30,31,32)/f/h27-28,32H,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/h1-17H,(H2,25,33,34)(H3,27,28,29,30,31,32)/b10-7+,26-17+

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;w22;s23;d19s20;s19d21;d20s21;w24;;s16s19;s17s20;s21s28;;;s18s29d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s23;s24;s29;s29;s30;s31;s32;/rC:8.6692,-1.0257,0;-.8764,3.5078,0;7.8031,-1.5256,0;8.6751,-.0257,0;-.0074,3.0129,0;-1.7424,3.0078,0;6.9341,-1.0205,0;7.806,.4795,0;-.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;6.9311,-.0153,0;-.8704,1.4974,0;.0015,-3.0027,0;-1.7396,-4.0079,0;;.8675,-1.5027,0;1.735,0,0;6.0666,.4872,0;5.1991,-.0102,0;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;9.1015,-1.2769,0;-.8779,4.0078,0;7.8024,-2.0256,0;9.1092,.2224,0;.4245,3.2648,0;-2.1758,3.2571,0;6.5011,-1.2705,0;7.809,.9795,0;.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;6.0681,.9872,0;5.1976,-.5102,0;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 CHEMBL5189506_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189506_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189506_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189506_t0.sdf

Formula	C₂₄H₂₂N₈O₂S
MW	486.55
InChIKey	NYNICPYINLZJRU-RYAYPPTHNA-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	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	4.23
logP	6.1174
PSA	155.66
MR	137.319
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.1072
PM7_Total_Energy_ev	-5498.62046
PM7_Electronic_Energy_ev	-45690.11803
PM7_Dipole_Debye	6.46386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.982
PM7_LUMO_Energy_ev	-1.05
PM7_COSMO_Area_square_ang	501.75
PM7_COSMO_Volue_cubic_ang	552.34
PM7_Electron_Affinity_ev	1.05
PM7_Ionization_Energy_ev	8.982
PM7_Energy_Gap_ev	7.932
PM7_Global_Hardness_ev	3.966
PM7_Global_Softness_ev	0.2521432173474534
PM7_Chemical_Potential_ev	-5.016
PM7_Electronigativity_ev	5.016
PM7_Back_Donation_Energy_ev	-0.9915
PM7_Electrophilicity_ev	3.1719939485627835
OPENEYE_Name	4-[[4-anilino-6-[(2~{E})-2-[(~{E})-3-phenylprop-2-enylidene]hydrazino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide
SMILES	c1ccc(cc1)C=CC=NNc2nc(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)Nc4ccccc4
Canonical_SMILES	NS(=O)(=O)c1ccc(cc1)Nc1nc(N/N=C/C=C/c2ccccc2)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/h1-17H,(H2,25,33,34)(H3,27,28,29,30,31,32)/f/h27-28,32H,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/h1-17H,(H2,25,33,34)(H3,27,28,29,30,31,32)/b10-7+,26-17+
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;w22;s23;d19s20;s19d21;d20s21;w24;;s16s19;s17s20;s21s28;;;s18s29d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s23;s24;s29;s29;s30;s31;s32;/rC:8.6692,-1.0257,0;-.8764,3.5078,0;7.8031,-1.5256,0;8.6751,-.0257,0;-.0074,3.0129,0;-1.7424,3.0078,0;6.9341,-1.0205,0;7.806,.4795,0;-.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;6.9311,-.0153,0;-.8704,1.4974,0;.0015,-3.0027,0;-1.7396,-4.0079,0;;.8675,-1.5027,0;1.735,0,0;6.0666,.4872,0;5.1991,-.0102,0;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;9.1015,-1.2769,0;-.8779,4.0078,0;7.8024,-2.0256,0;9.1092,.2224,0;.4245,3.2648,0;-2.1758,3.2571,0;6.5011,-1.2705,0;7.809,.9795,0;.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;6.0681,.9872,0;5.1976,-.5102,0;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	CHEMBL5189506_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189506_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189506_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189506_t0.sdf