CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194652 (2537282)

Formula C₁₉H₁₄N₆O₂

MW 358.36

InChIKey UOTDFXYEFWAKEU-JKZKCNJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 3.72438

PSA 119.63

MR 101.193

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.9325

PM7_Total_Energy_ev -4228.86332

PM7_Electronic_Energy_ev -32323.8708

PM7_Dipole_Debye 10.39752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.934

PM7_LUMO_Energy_ev -1.148

PM7_COSMO_Area_square_ang 364.26

PM7_COSMO_Volue_cubic_ang 411.57

PM7_Electron_Affinity_ev 1.148

PM7_Ionization_Energy_ev 8.934

PM7_Energy_Gap_ev 7.786

PM7_Global_Hardness_ev 3.893

PM7_Global_Softness_ev 0.25687130747495507

PM7_Chemical_Potential_ev -5.041

PM7_Electronigativity_ev 5.041

PM7_Back_Donation_Energy_ev -0.97325

PM7_Electrophilicity_ev 3.2637658618032366

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

SMILES C(#N)c1ccc(cc1)Nc2ncc(c(n2)Nc3ccc4c(c3)[nH]c(=O)o4)C

Canonical_SMILES N#Cc1ccc(cc1)Nc1ncc(c(n1)Nc1ccc2c(c1)[nH]c(=O)o2)C

InChI 1/C19H14N6O2/c1-11-10-21-18(23-13-4-2-12(9-20)3-5-13)25-17(11)22-14-6-7-16-15(8-14)24-19(26)27-16/h2-8,10H,1H3,(H,24,26)(H2,21,22,23,25)/f/h22-24H

InChI_3D 1S/C19H14N6O2/c1-11-10-21-18(23-13-4-2-12(9-20)3-5-13)25-17(11)22-14-6-7-16-15(8-14)24-19(26)27-16/h2-8,10H,1H3,(H,24,26)(H2,21,22,23,25)

AuxInfo 1/1/N:19,2,3,4,5,6,7,8,1,9,11,10,13,14,12,15,16,17,18,20,21,24,25,23,22,26,27/E:(2,3)(4,5)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHH/rB:;;d2;s3;;d6;;;s1s2d3;d9;s8;s4d5;s6d8;s7d12;s11;;;s11;t1;s9d17;d16s17;s12s18;s14s16;s13s17;d18;s15s18;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s23;s24;s25;/rC:.8913,-7.5093,0;.0173,-6.0156,0;1.7523,-6.0081,0;.0129,-5.0104,0;1.7479,-5.0029,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;-1.7291,-3.0052,0;.887,-6.5093,0;-1.7305,-2.0001,0;1.736,-.0012,0;.8782,-4.4989,0;;1.736,1.0058,0;-.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;2.6938,1.3169,0;-.4143,-6.2681,0;2.186,-6.2568,0;-.4219,-4.7635,0;2.1806,-4.7523,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;-2.1625,-3.2546,0;-2.8466,-1.9332,0;-2.3466,-1.0671,0;-3.0296,-1.2502,0;2.8483,-.788,0;-1.2987,-.2519,0;1.3058,-3.2471,0;

Duplicates CHEMBL5194652

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194652.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194652.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194652.sdf

Formula	C₁₉H₁₄N₆O₂
MW	358.36
InChIKey	UOTDFXYEFWAKEU-JKZKCNJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	3.72438
PSA	119.63
MR	101.193
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.9325
PM7_Total_Energy_ev	-4228.86332
PM7_Electronic_Energy_ev	-32323.8708
PM7_Dipole_Debye	10.39752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.934
PM7_LUMO_Energy_ev	-1.148
PM7_COSMO_Area_square_ang	364.26
PM7_COSMO_Volue_cubic_ang	411.57
PM7_Electron_Affinity_ev	1.148
PM7_Ionization_Energy_ev	8.934
PM7_Energy_Gap_ev	7.786
PM7_Global_Hardness_ev	3.893
PM7_Global_Softness_ev	0.25687130747495507
PM7_Chemical_Potential_ev	-5.041
PM7_Electronigativity_ev	5.041
PM7_Back_Donation_Energy_ev	-0.97325
PM7_Electrophilicity_ev	3.2637658618032366
OPENEYE_Name	4-[[5-methyl-4-[(2-oxo-3~{H}-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile
SMILES	C(#N)c1ccc(cc1)Nc2ncc(c(n2)Nc3ccc4c(c3)[nH]c(=O)o4)C
Canonical_SMILES	N#Cc1ccc(cc1)Nc1ncc(c(n1)Nc1ccc2c(c1)[nH]c(=O)o2)C
InChI	1/C19H14N6O2/c1-11-10-21-18(23-13-4-2-12(9-20)3-5-13)25-17(11)22-14-6-7-16-15(8-14)24-19(26)27-16/h2-8,10H,1H3,(H,24,26)(H2,21,22,23,25)/f/h22-24H
InChI_3D	1S/C19H14N6O2/c1-11-10-21-18(23-13-4-2-12(9-20)3-5-13)25-17(11)22-14-6-7-16-15(8-14)24-19(26)27-16/h2-8,10H,1H3,(H,24,26)(H2,21,22,23,25)
AuxInfo	1/1/N:19,2,3,4,5,6,7,8,1,9,11,10,13,14,12,15,16,17,18,20,21,24,25,23,22,26,27/E:(2,3)(4,5)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHH/rB:;;d2;s3;;d6;;;s1s2d3;d9;s8;s4d5;s6d8;s7d12;s11;;;s11;t1;s9d17;d16s17;s12s18;s14s16;s13s17;d18;s15s18;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s23;s24;s25;/rC:.8913,-7.5093,0;.0173,-6.0156,0;1.7523,-6.0081,0;.0129,-5.0104,0;1.7479,-5.0029,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;-1.7291,-3.0052,0;.887,-6.5093,0;-1.7305,-2.0001,0;1.736,-.0012,0;.8782,-4.4989,0;;1.736,1.0058,0;-.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;2.6938,1.3169,0;-.4143,-6.2681,0;2.186,-6.2568,0;-.4219,-4.7635,0;2.1806,-4.7523,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;-2.1625,-3.2546,0;-2.8466,-1.9332,0;-2.3466,-1.0671,0;-3.0296,-1.2502,0;2.8483,-.788,0;-1.2987,-.2519,0;1.3058,-3.2471,0;
Duplicates	CHEMBL5194652
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194652.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194652.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194652.sdf