CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190910 (2533173)

Formula C₁₅H₁₆N₈O₂S

MW 372.4

InChIKey UCNJPESNCKOLIT-ANWBHGCHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.01

logP 3.9922

PSA 169.32

MR 97.1149

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.06738

PM7_Total_Energy_ev -4313.46017

PM7_Electronic_Energy_ev -32417.1874

PM7_Dipole_Debye 3.96819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.977

PM7_LUMO_Energy_ev -0.915

PM7_COSMO_Area_square_ang 367.5

PM7_COSMO_Volue_cubic_ang 405.83

PM7_Electron_Affinity_ev 0.915

PM7_Ionization_Energy_ev 8.977

PM7_Energy_Gap_ev 8.062

PM7_Global_Hardness_ev 4.031

PM7_Global_Softness_ev 0.24807740014884644

PM7_Chemical_Potential_ev -4.946

PM7_Electronigativity_ev 4.946

PM7_Back_Donation_Energy_ev -1.00775

PM7_Electrophilicity_ev 3.034348300669809

OPENEYE_Name 4-[(4-anilino-6-hydrazino-1,3,5-triazin-2-yl)amino]benzenesulfonamide

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

Canonical_SMILES NNc1nc(Nc2ccc(cc2)S(=O)(=O)N)nc(n1)Nc1ccccc1

InChI 1/C15H16N8O2S/c16-23-15-21-13(18-10-4-2-1-3-5-10)20-14(22-15)19-11-6-8-12(9-7-11)26(17,24)25/h1-9H,16H2,(H2,17,24,25)(H3,18,19,20,21,22,23)/f/h18-19,23H,17H2

InChI_3D 1S/C15H16N8O2S/c16-23-15-21-13(18-10-4-2-1-3-5-10)20-14(22-15)19-11-6-8-12(9-7-11)26(17,24)25/h1-9H,16H2,(H2,17,24,25)(H3,18,19,20,21,22,23)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,19,20,21,22,16,17,18,23,24,25,26/E:(2,3)(4,5)(6,7)(8,9)(24,25)/F:m/E:m/CRV:26.6/rA:42nCCCCCCCCCCCCCCCNNNNNNNNOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;d13s14;s13d15;d14s15;;;s10s13;s11s14;s15s19;;;s12s20d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s22;s23;/rC:-.8764,3.5078,0;-.0074,3.0129,0;-1.7424,3.0078,0;-.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;-.8704,1.4974,0;.0015,-3.0027,0;-1.7396,-4.0079,0;;.8675,-1.5027,0;1.735,0,0;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;-.8779,4.0078,0;.4245,3.2648,0;-2.1758,3.2571,0;.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;3.9008,.2436,0;3.4656,-.5051,0;-3.4716,-5.5079,0;-3.9046,-4.7579,0;-1.2998,.2462,0;1.3005,-2.7527,0;2.604,.9974,0;

Duplicates CHEMBL5190910

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190910.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190910.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190910.sdf

Formula	C₁₅H₁₆N₈O₂S
MW	372.4
InChIKey	UCNJPESNCKOLIT-ANWBHGCHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.01
logP	3.9922
PSA	169.32
MR	97.1149
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.06738
PM7_Total_Energy_ev	-4313.46017
PM7_Electronic_Energy_ev	-32417.1874
PM7_Dipole_Debye	3.96819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.977
PM7_LUMO_Energy_ev	-0.915
PM7_COSMO_Area_square_ang	367.5
PM7_COSMO_Volue_cubic_ang	405.83
PM7_Electron_Affinity_ev	0.915
PM7_Ionization_Energy_ev	8.977
PM7_Energy_Gap_ev	8.062
PM7_Global_Hardness_ev	4.031
PM7_Global_Softness_ev	0.24807740014884644
PM7_Chemical_Potential_ev	-4.946
PM7_Electronigativity_ev	4.946
PM7_Back_Donation_Energy_ev	-1.00775
PM7_Electrophilicity_ev	3.034348300669809
OPENEYE_Name	4-[(4-anilino-6-hydrazino-1,3,5-triazin-2-yl)amino]benzenesulfonamide
SMILES	c1ccc(cc1)Nc2nc(nc(n2)NN)Nc3ccc(cc3)S(=O)(=O)N
Canonical_SMILES	NNc1nc(Nc2ccc(cc2)S(=O)(=O)N)nc(n1)Nc1ccccc1
InChI	1/C15H16N8O2S/c16-23-15-21-13(18-10-4-2-1-3-5-10)20-14(22-15)19-11-6-8-12(9-7-11)26(17,24)25/h1-9H,16H2,(H2,17,24,25)(H3,18,19,20,21,22,23)/f/h18-19,23H,17H2
InChI_3D	1S/C15H16N8O2S/c16-23-15-21-13(18-10-4-2-1-3-5-10)20-14(22-15)19-11-6-8-12(9-7-11)26(17,24)25/h1-9H,16H2,(H2,17,24,25)(H3,18,19,20,21,22,23)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,19,20,21,22,16,17,18,23,24,25,26/E:(2,3)(4,5)(6,7)(8,9)(24,25)/F:m/E:m/CRV:26.6/rA:42nCCCCCCCCCCCCCCCNNNNNNNNOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;d13s14;s13d15;d14s15;;;s10s13;s11s14;s15s19;;;s12s20d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s22;s23;/rC:-.8764,3.5078,0;-.0074,3.0129,0;-1.7424,3.0078,0;-.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;-.8704,1.4974,0;.0015,-3.0027,0;-1.7396,-4.0079,0;;.8675,-1.5027,0;1.735,0,0;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;-.8779,4.0078,0;.4245,3.2648,0;-2.1758,3.2571,0;.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;3.9008,.2436,0;3.4656,-.5051,0;-3.4716,-5.5079,0;-3.9046,-4.7579,0;-1.2998,.2462,0;1.3005,-2.7527,0;2.604,.9974,0;
Duplicates	CHEMBL5190910
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190910.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190910.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190910.sdf