CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191459 (2533787)

Formula C₁₉H₂₂N₈O₂

MW 394.44

InChIKey MZQKKBHRPQCGSA-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.22

logP 1.7361

PSA 100.78

MR 113.656

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.25317

PM7_Total_Energy_ev -4708.94547

PM7_Electronic_Energy_ev -40938.10304

PM7_Dipole_Debye 4.91668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.532

PM7_LUMO_Energy_ev -1.017

PM7_COSMO_Area_square_ang 378.41

PM7_COSMO_Volue_cubic_ang 449.82

PM7_Electron_Affinity_ev 1.017

PM7_Ionization_Energy_ev 8.532

PM7_Energy_Gap_ev 7.515

PM7_Global_Hardness_ev 3.7575

PM7_Global_Softness_ev 0.2661343978709248

PM7_Chemical_Potential_ev -4.7745

PM7_Electronigativity_ev 4.7745

PM7_Back_Donation_Energy_ev -0.939375

PM7_Electrophilicity_ev 3.0333799401197603

OPENEYE_Name (8~{S})-5-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-tetrahydropyran-4-yl-7~{H}-pteridin-6-one

SMILES c1c2c(nc(n1)Nc3cn4c(cc3C)ncn4)N(CC(=O)N2C)C5CCOCC5

Canonical_SMILES O=C1CN(C2CCOCC2)c2c(N1C)cnc(n2)Nc1cn2ncnc2cc1C

InChI 1/C19H22N8O2/c1-12-7-16-21-11-22-27(16)9-14(12)23-19-20-8-15-18(24-19)26(10-17(28)25(15)2)13-3-5-29-6-4-13/h7-9,11,13H,3-6,10H2,1-2H3,(H,20,23,24)/f/h23H

InChI_3D 1S/C19H22N8O2/c1-12-7-16-21-11-22-27(16)9-14(12)23-19-20-8-15-18(24-19)26(10-17(28)25(15)2)13-3-5-29-6-4-13/h7-9,11,13H,3-6,10H2,1-2H3,(H,20,23,24)

AuxInfo 1/1/N:18,19,13,14,15,16,7,1,8,12,2,9,17,10,3,5,11,4,6,20,21,22,27,23,25,26,24,28,29/E:(3,4)(5,6)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;;;s5;;d7;d8s9;;s11;;;s13;s14;s13s14;s9;;s1d6;s2d5;d2;d4s6;s5s8s22;s3s11s19;s4s12s17;s6s10;d11;s15s16;s1;s2;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s27;/rC:2.6038,-.4989,0;7.2804,-1.5885,0;1.7371,0,0;1.7358,1.0057,0;6.9435,.0059,0;3.4735,1.0079,0;6.9505,1.0115,0;5.2072,.0077,0;6.0772,1.5103,0;5.2056,1.0084,0;;0,1.0057,0;.5222,4.2019,0;1.8524,3.0879,0;1.1676,4.9725,0;2.4978,3.8586,0;.8679,3.2635,0;6.0754,2.5103,0;.8676,-1.4978,0;3.4748,.0022,0;7.6909,-.6689,0;6.2789,-1.4821,0;2.6012,1.5124,0;6.0707,-.4967,0;.8679,-.4978,0;.8679,1.5135,0;4.3394,1.5081,0;-.8653,-.5012,0;2.1587,4.8048,0;2.6037,-.9989,0;7.53,-2.0218,0;7.3838,1.261,0;4.7738,-.2416,0;-.4922,.9179,0;-.1728,1.4749,0;.0899,3.9506,0;.2001,4.5843,0;2.2854,2.8379,0;1.6809,2.6183,0;.7339,5.2213,0;1.3363,5.4432,0;2.9315,4.1073,0;2.8188,3.4753,0;.3757,3.1757,0;5.5754,2.5094,0;6.5754,2.5112,0;6.0745,3.0103,0;.3676,-1.4976,0;.8674,-1.9978,0;1.3676,-1.498,0;4.3393,2.0081,0;

Duplicates CHEMBL5191459

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191459.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191459.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191459.sdf

Formula	C₁₉H₂₂N₈O₂
MW	394.44
InChIKey	MZQKKBHRPQCGSA-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.22
logP	1.7361
PSA	100.78
MR	113.656
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.25317
PM7_Total_Energy_ev	-4708.94547
PM7_Electronic_Energy_ev	-40938.10304
PM7_Dipole_Debye	4.91668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.532
PM7_LUMO_Energy_ev	-1.017
PM7_COSMO_Area_square_ang	378.41
PM7_COSMO_Volue_cubic_ang	449.82
PM7_Electron_Affinity_ev	1.017
PM7_Ionization_Energy_ev	8.532
PM7_Energy_Gap_ev	7.515
PM7_Global_Hardness_ev	3.7575
PM7_Global_Softness_ev	0.2661343978709248
PM7_Chemical_Potential_ev	-4.7745
PM7_Electronigativity_ev	4.7745
PM7_Back_Donation_Energy_ev	-0.939375
PM7_Electrophilicity_ev	3.0333799401197603
OPENEYE_Name	(8~{S})-5-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-tetrahydropyran-4-yl-7~{H}-pteridin-6-one
SMILES	c1c2c(nc(n1)Nc3cn4c(cc3C)ncn4)N(CC(=O)N2C)C5CCOCC5
Canonical_SMILES	O=C1CN(C2CCOCC2)c2c(N1C)cnc(n2)Nc1cn2ncnc2cc1C
InChI	1/C19H22N8O2/c1-12-7-16-21-11-22-27(16)9-14(12)23-19-20-8-15-18(24-19)26(10-17(28)25(15)2)13-3-5-29-6-4-13/h7-9,11,13H,3-6,10H2,1-2H3,(H,20,23,24)/f/h23H
InChI_3D	1S/C19H22N8O2/c1-12-7-16-21-11-22-27(16)9-14(12)23-19-20-8-15-18(24-19)26(10-17(28)25(15)2)13-3-5-29-6-4-13/h7-9,11,13H,3-6,10H2,1-2H3,(H,20,23,24)
AuxInfo	1/1/N:18,19,13,14,15,16,7,1,8,12,2,9,17,10,3,5,11,4,6,20,21,22,27,23,25,26,24,28,29/E:(3,4)(5,6)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;;;s5;;d7;d8s9;;s11;;;s13;s14;s13s14;s9;;s1d6;s2d5;d2;d4s6;s5s8s22;s3s11s19;s4s12s17;s6s10;d11;s15s16;s1;s2;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s27;/rC:2.6038,-.4989,0;7.2804,-1.5885,0;1.7371,0,0;1.7358,1.0057,0;6.9435,.0059,0;3.4735,1.0079,0;6.9505,1.0115,0;5.2072,.0077,0;6.0772,1.5103,0;5.2056,1.0084,0;;0,1.0057,0;.5222,4.2019,0;1.8524,3.0879,0;1.1676,4.9725,0;2.4978,3.8586,0;.8679,3.2635,0;6.0754,2.5103,0;.8676,-1.4978,0;3.4748,.0022,0;7.6909,-.6689,0;6.2789,-1.4821,0;2.6012,1.5124,0;6.0707,-.4967,0;.8679,-.4978,0;.8679,1.5135,0;4.3394,1.5081,0;-.8653,-.5012,0;2.1587,4.8048,0;2.6037,-.9989,0;7.53,-2.0218,0;7.3838,1.261,0;4.7738,-.2416,0;-.4922,.9179,0;-.1728,1.4749,0;.0899,3.9506,0;.2001,4.5843,0;2.2854,2.8379,0;1.6809,2.6183,0;.7339,5.2213,0;1.3363,5.4432,0;2.9315,4.1073,0;2.8188,3.4753,0;.3757,3.1757,0;5.5754,2.5094,0;6.5754,2.5112,0;6.0745,3.0103,0;.3676,-1.4976,0;.8674,-1.9978,0;1.3676,-1.498,0;4.3393,2.0081,0;
Duplicates	CHEMBL5191459
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191459.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191459.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191459.sdf