CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191312 (2533615)

Formula C₁₉H₁₇N₅O₄S

MW 411.43

InChIKey MEPRAIGNNALDJA-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 -56.89332

PM7_Total_Energy_ev -4851.28422

PM7_Electronic_Energy_ev -40048.63197

PM7_Dipole_Debye 10.43098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.757

PM7_LUMO_Energy_ev -1.003

PM7_COSMO_Area_square_ang 368.6

PM7_COSMO_Volue_cubic_ang 449.42

PM7_Electron_Affinity_ev 1.003

PM7_Ionization_Energy_ev 8.757

PM7_Energy_Gap_ev 7.754

PM7_Global_Hardness_ev 3.877

PM7_Global_Softness_ev 0.25793139025019346

PM7_Chemical_Potential_ev -4.88

PM7_Electronigativity_ev 4.88

PM7_Back_Donation_Energy_ev -0.96925

PM7_Electrophilicity_ev 3.071240649987103

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

SMILES c1cc(cc(c1)S(=O)(=O)C)Nc2ncc(c(n2)Nc3ccc4c(c3)[nH]c(=O)o4)C

Canonical_SMILES Cc1cnc(nc1Nc1ccc2c(c1)[nH]c(=O)o2)Nc1cccc(c1)S(=O)(=O)C

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

AuxInfo 1/1/N:18,19,1,2,5,3,4,7,6,8,9,12,11,14,10,13,15,16,17,20,23,24,22,21,25,26,27,28,29/E:(26,27)/F:m/E:m/CRV:29.6/rA:46nCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;d8;s6;s3d6;s2d7;s4d10;d5s7;s9;;;s9;;s8d16;d15s16;s10s17;s11s15;s12s16;d17;;;s13s17;s14s19d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s22;s23;s24;/rC:.0151,-6.004,0;.0151,-5.0039,0;0,1.0058,0;.868,1.5138,0;.887,-6.5041,0;.868,-.4978,0;1.7502,-4.999,0;-1.7291,-3.0052,0;-1.7305,-2.0001,0;1.736,-.0012,0;;.8782,-4.4989,0;1.736,1.0058,0;1.759,-6.0041,0;-.8639,-1.5013,0;.0057,-3.0027,0;3.2858,.5023,0;-2.5966,-1.5002,0;3.494,-6.9991,0;-.8609,-3.5114,0;.0043,-1.9976,0;2.6938,-.3125,0;-.8653,-.5013,0;.8739,-3.4989,0;4.2858,.5024,0;2.129,-7.3691,0;3.124,-5.6342,0;2.6938,1.3169,0;2.6265,-6.5016,0;-.4176,-6.2546,0;-.4186,-4.7552,0;-.4337,1.2545,0;.868,2.0138,0;.887,-7.0041,0;.8677,-.9978,0;2.1818,-4.7465,0;-2.1625,-3.2546,0;-2.8466,-1.9332,0;-2.3466,-1.0671,0;-3.0296,-1.2502,0;3.2452,-7.4329,0;3.7427,-6.5654,0;3.9277,-7.2479,0;2.8483,-.788,0;-1.2987,-.2519,0;1.3058,-3.2471,0;

Duplicates CHEMBL5191312

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191312.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191312.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191312.sdf

Formula	C₁₉H₁₇N₅O₄S
MW	411.43
InChIKey	MEPRAIGNNALDJA-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	-56.89332
PM7_Total_Energy_ev	-4851.28422
PM7_Electronic_Energy_ev	-40048.63197
PM7_Dipole_Debye	10.43098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.757
PM7_LUMO_Energy_ev	-1.003
PM7_COSMO_Area_square_ang	368.6
PM7_COSMO_Volue_cubic_ang	449.42
PM7_Electron_Affinity_ev	1.003
PM7_Ionization_Energy_ev	8.757
PM7_Energy_Gap_ev	7.754
PM7_Global_Hardness_ev	3.877
PM7_Global_Softness_ev	0.25793139025019346
PM7_Chemical_Potential_ev	-4.88
PM7_Electronigativity_ev	4.88
PM7_Back_Donation_Energy_ev	-0.96925
PM7_Electrophilicity_ev	3.071240649987103
OPENEYE_Name	5-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-3~{H}-1,3-benzoxazol-2-one
SMILES	c1cc(cc(c1)S(=O)(=O)C)Nc2ncc(c(n2)Nc3ccc4c(c3)[nH]c(=O)o4)C
Canonical_SMILES	Cc1cnc(nc1Nc1ccc2c(c1)[nH]c(=O)o2)Nc1cccc(c1)S(=O)(=O)C
InChI	1/C19H17N5O4S/c1-11-10-20-18(22-12-4-3-5-14(8-12)29(2,26)27)24-17(11)21-13-6-7-16-15(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(22-12-4-3-5-14(8-12)29(2,26)27)24-17(11)21-13-6-7-16-15(9-13)23-19(25)28-16/h3-10H,1-2H3,(H,23,25)(H2,20,21,22,24)
AuxInfo	1/1/N:18,19,1,2,5,3,4,7,6,8,9,12,11,14,10,13,15,16,17,20,23,24,22,21,25,26,27,28,29/E:(26,27)/F:m/E:m/CRV:29.6/rA:46nCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;d8;s6;s3d6;s2d7;s4d10;d5s7;s9;;;s9;;s8d16;d15s16;s10s17;s11s15;s12s16;d17;;;s13s17;s14s19d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s22;s23;s24;/rC:.0151,-6.004,0;.0151,-5.0039,0;0,1.0058,0;.868,1.5138,0;.887,-6.5041,0;.868,-.4978,0;1.7502,-4.999,0;-1.7291,-3.0052,0;-1.7305,-2.0001,0;1.736,-.0012,0;;.8782,-4.4989,0;1.736,1.0058,0;1.759,-6.0041,0;-.8639,-1.5013,0;.0057,-3.0027,0;3.2858,.5023,0;-2.5966,-1.5002,0;3.494,-6.9991,0;-.8609,-3.5114,0;.0043,-1.9976,0;2.6938,-.3125,0;-.8653,-.5013,0;.8739,-3.4989,0;4.2858,.5024,0;2.129,-7.3691,0;3.124,-5.6342,0;2.6938,1.3169,0;2.6265,-6.5016,0;-.4176,-6.2546,0;-.4186,-4.7552,0;-.4337,1.2545,0;.868,2.0138,0;.887,-7.0041,0;.8677,-.9978,0;2.1818,-4.7465,0;-2.1625,-3.2546,0;-2.8466,-1.9332,0;-2.3466,-1.0671,0;-3.0296,-1.2502,0;3.2452,-7.4329,0;3.7427,-6.5654,0;3.9277,-7.2479,0;2.8483,-.788,0;-1.2987,-.2519,0;1.3058,-3.2471,0;
Duplicates	CHEMBL5191312
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191312.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191312.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191312.sdf