CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186181 (2528006)

Formula C₁₉H₁₇N₅O₄S

MW 411.43

InChIKey UTHSJMMRZFAMFP-CMJFTGLXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 4.337

PSA 138.36

MR 109.572

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.28254

PM7_Total_Energy_ev -4851.16801

PM7_Electronic_Energy_ev -38797.12051

PM7_Dipole_Debye 10.08315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.992

PM7_LUMO_Energy_ev -1.065

PM7_COSMO_Area_square_ang 387.96

PM7_COSMO_Volue_cubic_ang 457.76

PM7_Electron_Affinity_ev 1.065

PM7_Ionization_Energy_ev 8.992

PM7_Energy_Gap_ev 7.927

PM7_Global_Hardness_ev 3.9635

PM7_Global_Softness_ev 0.25230225810521006

PM7_Chemical_Potential_ev -5.0285

PM7_Electronigativity_ev 5.0285

PM7_Back_Donation_Energy_ev -0.990875

PM7_Electrophilicity_ev 3.189833764349691

OPENEYE_Name 5-[[5-methyl-2-(4-methylsulfonylanilino)pyrimidin-4-yl]amino]-3~{H}-1,3-benzoxazol-2-one

SMILES c1cc2c(cc1Nc3c(cnc(n3)Nc4ccc(cc4)S(=O)(=O)C)C)[nH]c(=O)o2

Canonical_SMILES O=c1[nH]c2c(o1)ccc(c2)Nc1nc(ncc1C)Nc1ccc(cc1)S(=O)(=O)C

InChI 1/C19H17N5O4S/c1-11-10-20-18(22-12-3-6-14(7-4-12)29(2,26)27)24-17(11)21-13-5-8-16-15(9-13)23-19(25)28-16/h3-10H,1-2H3,(H,23,25)(H2,20,21,22,24)/f/h21-23H

InChI_3D 1S/C19H17N5O4S/c1-11-10-20-18(22-12-3-6-14(7-4-12)29(2,26)27)24-17(11)21-13-5-8-16-15(9-13)23-19(25)28-16/h3-10H,1-2H3,(H,23,25)(H2,20,21,22,24)

AuxInfo 1/1/N:18,19,2,3,1,5,6,4,7,8,9,11,12,14,10,13,15,16,17,20,23,24,22,21,25,26,27,28,29/E:(3,4)(6,7)(26,27)/F:m/E:m/CRV:29.6/rA:46nCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;d8;s7;s2d3;s1d7;s4d10;s5d6;s9;;;s9;;s8d16;d15s16;s10s17;s12s15;s11s16;d17;;;s13s17;s14s19d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s22;s23;s24;/rC:0,1.0058,0;1.7479,-4.9927,0;.0129,-5.0002,0;.868,1.5138,0;1.7522,-5.9979,0;.0173,-6.0054,0;.868,-.4978,0;-1.7291,-3.0052,0;-1.7305,-2.0001,0;1.736,-.0012,0;.8782,-4.4989,0;;1.736,1.0058,0;.887,-6.5093,0;-.8639,-1.5013,0;.0057,-3.0027,0;3.2858,.5023,0;-2.5966,-1.5002,0;.8956,-8.5093,0;-.8609,-3.5114,0;.0043,-1.9976,0;2.6938,-.3125,0;-.8653,-.5013,0;.8739,-3.4989,0;4.2858,.5024,0;1.8913,-7.505,0;-.1087,-7.5136,0;2.6938,1.3169,0;.8913,-7.5093,0;-.4337,1.2545,0;2.1794,-4.7402,0;-.4208,-4.7514,0;.868,2.0138,0;2.1871,-6.2447,0;-.4154,-6.256,0;.8677,-.9978,0;-2.1625,-3.2546,0;-2.8466,-1.9332,0;-2.3466,-1.0671,0;-3.0296,-1.2502,0;.3956,-8.5115,0;1.3956,-8.5071,0;.8978,-9.0093,0;2.8483,-.788,0;-1.2987,-.2519,0;1.3058,-3.2471,0;

Duplicates CHEMBL5186181

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186181.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186181.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186181.sdf

Formula	C₁₉H₁₇N₅O₄S
MW	411.43
InChIKey	UTHSJMMRZFAMFP-CMJFTGLXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	4.337
PSA	138.36
MR	109.572
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.28254
PM7_Total_Energy_ev	-4851.16801
PM7_Electronic_Energy_ev	-38797.12051
PM7_Dipole_Debye	10.08315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.992
PM7_LUMO_Energy_ev	-1.065
PM7_COSMO_Area_square_ang	387.96
PM7_COSMO_Volue_cubic_ang	457.76
PM7_Electron_Affinity_ev	1.065
PM7_Ionization_Energy_ev	8.992
PM7_Energy_Gap_ev	7.927
PM7_Global_Hardness_ev	3.9635
PM7_Global_Softness_ev	0.25230225810521006
PM7_Chemical_Potential_ev	-5.0285
PM7_Electronigativity_ev	5.0285
PM7_Back_Donation_Energy_ev	-0.990875
PM7_Electrophilicity_ev	3.189833764349691
OPENEYE_Name	5-[[5-methyl-2-(4-methylsulfonylanilino)pyrimidin-4-yl]amino]-3~{H}-1,3-benzoxazol-2-one
SMILES	c1cc2c(cc1Nc3c(cnc(n3)Nc4ccc(cc4)S(=O)(=O)C)C)[nH]c(=O)o2
Canonical_SMILES	O=c1[nH]c2c(o1)ccc(c2)Nc1nc(ncc1C)Nc1ccc(cc1)S(=O)(=O)C
InChI	1/C19H17N5O4S/c1-11-10-20-18(22-12-3-6-14(7-4-12)29(2,26)27)24-17(11)21-13-5-8-16-15(9-13)23-19(25)28-16/h3-10H,1-2H3,(H,23,25)(H2,20,21,22,24)/f/h21-23H
InChI_3D	1S/C19H17N5O4S/c1-11-10-20-18(22-12-3-6-14(7-4-12)29(2,26)27)24-17(11)21-13-5-8-16-15(9-13)23-19(25)28-16/h3-10H,1-2H3,(H,23,25)(H2,20,21,22,24)
AuxInfo	1/1/N:18,19,2,3,1,5,6,4,7,8,9,11,12,14,10,13,15,16,17,20,23,24,22,21,25,26,27,28,29/E:(3,4)(6,7)(26,27)/F:m/E:m/CRV:29.6/rA:46nCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;d8;s7;s2d3;s1d7;s4d10;s5d6;s9;;;s9;;s8d16;d15s16;s10s17;s12s15;s11s16;d17;;;s13s17;s14s19d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s22;s23;s24;/rC:0,1.0058,0;1.7479,-4.9927,0;.0129,-5.0002,0;.868,1.5138,0;1.7522,-5.9979,0;.0173,-6.0054,0;.868,-.4978,0;-1.7291,-3.0052,0;-1.7305,-2.0001,0;1.736,-.0012,0;.8782,-4.4989,0;;1.736,1.0058,0;.887,-6.5093,0;-.8639,-1.5013,0;.0057,-3.0027,0;3.2858,.5023,0;-2.5966,-1.5002,0;.8956,-8.5093,0;-.8609,-3.5114,0;.0043,-1.9976,0;2.6938,-.3125,0;-.8653,-.5013,0;.8739,-3.4989,0;4.2858,.5024,0;1.8913,-7.505,0;-.1087,-7.5136,0;2.6938,1.3169,0;.8913,-7.5093,0;-.4337,1.2545,0;2.1794,-4.7402,0;-.4208,-4.7514,0;.868,2.0138,0;2.1871,-6.2447,0;-.4154,-6.256,0;.8677,-.9978,0;-2.1625,-3.2546,0;-2.8466,-1.9332,0;-2.3466,-1.0671,0;-3.0296,-1.2502,0;.3956,-8.5115,0;1.3956,-8.5071,0;.8978,-9.0093,0;2.8483,-.788,0;-1.2987,-.2519,0;1.3058,-3.2471,0;
Duplicates	CHEMBL5186181
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186181.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186181.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186181.sdf