CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189275 (2531337)

Formula C₁₉H₁₈N₆O₄S

MW 426.45

InChIKey ASQCLYSQNKEOCC-GJCIOOLPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 1

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 0.54

logP 4.2916

PSA 153.52

MR 112.374

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.09936

PM7_Total_Energy_ev -5050.61086

PM7_Electronic_Energy_ev -43279.00364

PM7_Dipole_Debye 7.24698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.436

PM7_LUMO_Energy_ev -0.847

PM7_COSMO_Area_square_ang 376.42

PM7_COSMO_Volue_cubic_ang 470.26

PM7_Electron_Affinity_ev 0.847

PM7_Ionization_Energy_ev 8.436

PM7_Energy_Gap_ev 7.589

PM7_Global_Hardness_ev 3.7945

PM7_Global_Softness_ev 0.2635393332454869

PM7_Chemical_Potential_ev -4.6415

PM7_Electronigativity_ev 4.6415

PM7_Back_Donation_Energy_ev -0.948625

PM7_Electrophilicity_ev 2.8387827447621556

OPENEYE_Name 3-[[5-methyl-4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide

SMILES c1cc(cc(c1)S(=O)(=O)N)Nc2ncc(c(n2)Nc3ccc4c(c3)n(c(=O)o4)C)C

Canonical_SMILES Cc1cnc(nc1Nc1ccc2c(c1)n(C)c(=O)o2)Nc1cccc(c1)S(=O)(=O)N

InChI 1/C19H18N6O4S/c1-11-10-21-18(23-12-4-3-5-14(8-12)30(20,27)28)24-17(11)22-13-6-7-16-15(9-13)25(2)19(26)29-16/h3-10H,1-2H3,(H2,20,27,28)(H2,21,22,23,24)/f/h22-23H,20H2

InChI_3D 1S/C19H18N6O4S/c1-11-10-21-18(23-12-4-3-5-14(8-12)30(20,27)28)24-17(11)22-13-6-7-16-15(9-13)25(2)19(26)29-16/h3-10H,1-2H3,(H2,20,27,28)(H2,21,22,23,24)

AuxInfo 1/1/N:18,19,1,2,5,3,4,7,6,8,9,12,11,14,10,13,15,16,17,23,20,24,25,21,22,26,27,28,29,30/E:(27,28)/F:m/E:m/CRV:30.6/rA:48nCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;d8;s6;s3d6;s2d7;s4d10;d5s7;s9;;;s9;;s8d16;d15s16;s10s17s19;;s11s15;s12s16;d17;;;s13s17;s14s23d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s23;s23;s24;s25;/rC:1.7544,-5.9964,0;1.7457,-4.9964,0;0,1.0058,0;.868,1.5138,0;.8868,-6.5041,0;.868,-.4978,0;.0106,-5.0066,0;-1.7291,-3.0052,0;-1.7305,-2.0001,0;1.736,-.0012,0;;.8782,-4.4989,0;1.736,1.0058,0;.0105,-6.0117,0;-.8639,-1.5013,0;.0057,-3.0027,0;3.2858,.5023,0;-2.5966,-1.5002,0;3.0028,-1.2636,0;-.8609,-3.5114,0;.0043,-1.9976,0;2.6938,-.3125,0;-1.7157,-7.0217,0;-.8653,-.5013,0;.8739,-3.4989,0;4.2858,.5024,0;-.3476,-7.3798,0;-1.3576,-5.6536,0;2.6938,1.3169,0;-.8526,-6.5167,0;2.1892,-6.2433,0;2.1773,-4.7439,0;-.4337,1.2545,0;.868,2.0138,0;.8912,-7.004,0;.8677,-.9978,0;-.4231,-4.7578,0;-2.1625,-3.2546,0;-2.3466,-1.0671,0;-2.8466,-1.9332,0;-3.0296,-1.2502,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;-1.7128,-7.5217,0;-2.1502,-6.7742,0;-1.2987,-.2519,0;1.3058,-3.2471,0;

Duplicates CHEMBL5189275

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189275.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189275.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189275.sdf

Formula	C₁₉H₁₈N₆O₄S
MW	426.45
InChIKey	ASQCLYSQNKEOCC-GJCIOOLPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	1
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	0.54
logP	4.2916
PSA	153.52
MR	112.374
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.09936
PM7_Total_Energy_ev	-5050.61086
PM7_Electronic_Energy_ev	-43279.00364
PM7_Dipole_Debye	7.24698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.436
PM7_LUMO_Energy_ev	-0.847
PM7_COSMO_Area_square_ang	376.42
PM7_COSMO_Volue_cubic_ang	470.26
PM7_Electron_Affinity_ev	0.847
PM7_Ionization_Energy_ev	8.436
PM7_Energy_Gap_ev	7.589
PM7_Global_Hardness_ev	3.7945
PM7_Global_Softness_ev	0.2635393332454869
PM7_Chemical_Potential_ev	-4.6415
PM7_Electronigativity_ev	4.6415
PM7_Back_Donation_Energy_ev	-0.948625
PM7_Electrophilicity_ev	2.8387827447621556
OPENEYE_Name	3-[[5-methyl-4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILES	c1cc(cc(c1)S(=O)(=O)N)Nc2ncc(c(n2)Nc3ccc4c(c3)n(c(=O)o4)C)C
Canonical_SMILES	Cc1cnc(nc1Nc1ccc2c(c1)n(C)c(=O)o2)Nc1cccc(c1)S(=O)(=O)N
InChI	1/C19H18N6O4S/c1-11-10-21-18(23-12-4-3-5-14(8-12)30(20,27)28)24-17(11)22-13-6-7-16-15(9-13)25(2)19(26)29-16/h3-10H,1-2H3,(H2,20,27,28)(H2,21,22,23,24)/f/h22-23H,20H2
InChI_3D	1S/C19H18N6O4S/c1-11-10-21-18(23-12-4-3-5-14(8-12)30(20,27)28)24-17(11)22-13-6-7-16-15(9-13)25(2)19(26)29-16/h3-10H,1-2H3,(H2,20,27,28)(H2,21,22,23,24)
AuxInfo	1/1/N:18,19,1,2,5,3,4,7,6,8,9,12,11,14,10,13,15,16,17,23,20,24,25,21,22,26,27,28,29,30/E:(27,28)/F:m/E:m/CRV:30.6/rA:48nCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;d8;s6;s3d6;s2d7;s4d10;d5s7;s9;;;s9;;s8d16;d15s16;s10s17s19;;s11s15;s12s16;d17;;;s13s17;s14s23d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s23;s23;s24;s25;/rC:1.7544,-5.9964,0;1.7457,-4.9964,0;0,1.0058,0;.868,1.5138,0;.8868,-6.5041,0;.868,-.4978,0;.0106,-5.0066,0;-1.7291,-3.0052,0;-1.7305,-2.0001,0;1.736,-.0012,0;;.8782,-4.4989,0;1.736,1.0058,0;.0105,-6.0117,0;-.8639,-1.5013,0;.0057,-3.0027,0;3.2858,.5023,0;-2.5966,-1.5002,0;3.0028,-1.2636,0;-.8609,-3.5114,0;.0043,-1.9976,0;2.6938,-.3125,0;-1.7157,-7.0217,0;-.8653,-.5013,0;.8739,-3.4989,0;4.2858,.5024,0;-.3476,-7.3798,0;-1.3576,-5.6536,0;2.6938,1.3169,0;-.8526,-6.5167,0;2.1892,-6.2433,0;2.1773,-4.7439,0;-.4337,1.2545,0;.868,2.0138,0;.8912,-7.004,0;.8677,-.9978,0;-.4231,-4.7578,0;-2.1625,-3.2546,0;-2.3466,-1.0671,0;-2.8466,-1.9332,0;-3.0296,-1.2502,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;-1.7128,-7.5217,0;-2.1502,-6.7742,0;-1.2987,-.2519,0;1.3058,-3.2471,0;
Duplicates	CHEMBL5189275
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189275.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189275.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189275.sdf