CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191714 (2534045)

Formula C₂₀H₂₄N₈O₂

MW 408.46

InChIKey GSPJCWYAIWRHLD-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 2

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 0.18

logP 2.1262

PSA 100.78

MR 118.463

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.66742

PM7_Total_Energy_ev -4858.95284

PM7_Electronic_Energy_ev -43369.82383

PM7_Dipole_Debye 5.04787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.515

PM7_LUMO_Energy_ev -0.991

PM7_COSMO_Area_square_ang 394.29

PM7_COSMO_Volue_cubic_ang 471.61

PM7_Electron_Affinity_ev 0.991

PM7_Ionization_Energy_ev 8.515

PM7_Energy_Gap_ev 7.524

PM7_Global_Hardness_ev 3.762

PM7_Global_Softness_ev 0.2658160552897395

PM7_Chemical_Potential_ev -4.753

PM7_Electronigativity_ev 4.753

PM7_Back_Donation_Energy_ev -0.9405

PM7_Electrophilicity_ev 3.0025264486975014

OPENEYE_Name (8~{S})-5-ethyl-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)N2CC)C5CCOCC5

Canonical_SMILES CCN1C(=O)CN(c2c1cnc(n2)Nc1cn2ncnc2cc1C)C1CCOCC1

InChI 1/C20H24N8O2/c1-3-26-16-9-21-20(24-15-10-28-17(8-13(15)2)22-12-23-28)25-19(16)27(11-18(26)29)14-4-6-30-7-5-14/h8-10,12,14H,3-7,11H2,1-2H3,(H,21,24,25)/f/h24H

InChI_3D 1S/C20H24N8O2/c1-3-26-16-9-21-20(24-15-10-28-17(8-13(15)2)22-12-23-28)25-19(16)27(11-18(26)29)14-4-6-30-7-5-14/h8-10,12,14H,3-7,11H2,1-2H3,(H,21,24,25)

AuxInfo 1/1/N:19,18,20,13,14,15,16,7,1,8,12,2,9,17,10,3,5,11,4,6,21,22,23,28,24,26,27,25,29,30/E:(4,5)(6,7)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;;;s5;;d7;d8s9;;s11;;;s13;s14;s13s14;s9;;s19;s1d6;s2d5;d2;d4s6;s5s8s23;s3s11s20;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;s20;s20;s28;/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;.8673,-2.4978,0;.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;1.3673,-2.498,0;.3673,-2.4976,0;.8671,-2.9978,0;.3676,-1.4976,0;1.3676,-1.498,0;4.3393,2.0081,0;

Duplicates CHEMBL5191714

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191714.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191714.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191714.sdf

Formula	C₂₀H₂₄N₈O₂
MW	408.46
InChIKey	GSPJCWYAIWRHLD-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	2
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	0.18
logP	2.1262
PSA	100.78
MR	118.463
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.66742
PM7_Total_Energy_ev	-4858.95284
PM7_Electronic_Energy_ev	-43369.82383
PM7_Dipole_Debye	5.04787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.515
PM7_LUMO_Energy_ev	-0.991
PM7_COSMO_Area_square_ang	394.29
PM7_COSMO_Volue_cubic_ang	471.61
PM7_Electron_Affinity_ev	0.991
PM7_Ionization_Energy_ev	8.515
PM7_Energy_Gap_ev	7.524
PM7_Global_Hardness_ev	3.762
PM7_Global_Softness_ev	0.2658160552897395
PM7_Chemical_Potential_ev	-4.753
PM7_Electronigativity_ev	4.753
PM7_Back_Donation_Energy_ev	-0.9405
PM7_Electrophilicity_ev	3.0025264486975014
OPENEYE_Name	(8~{S})-5-ethyl-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)N2CC)C5CCOCC5
Canonical_SMILES	CCN1C(=O)CN(c2c1cnc(n2)Nc1cn2ncnc2cc1C)C1CCOCC1
InChI	1/C20H24N8O2/c1-3-26-16-9-21-20(24-15-10-28-17(8-13(15)2)22-12-23-28)25-19(16)27(11-18(26)29)14-4-6-30-7-5-14/h8-10,12,14H,3-7,11H2,1-2H3,(H,21,24,25)/f/h24H
InChI_3D	1S/C20H24N8O2/c1-3-26-16-9-21-20(24-15-10-28-17(8-13(15)2)22-12-23-28)25-19(16)27(11-18(26)29)14-4-6-30-7-5-14/h8-10,12,14H,3-7,11H2,1-2H3,(H,21,24,25)
AuxInfo	1/1/N:19,18,20,13,14,15,16,7,1,8,12,2,9,17,10,3,5,11,4,6,21,22,23,28,24,26,27,25,29,30/E:(4,5)(6,7)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;;;s5;;d7;d8s9;;s11;;;s13;s14;s13s14;s9;;s19;s1d6;s2d5;d2;d4s6;s5s8s23;s3s11s20;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;s20;s20;s28;/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;.8673,-2.4978,0;.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;1.3673,-2.498,0;.3673,-2.4976,0;.8671,-2.9978,0;.3676,-1.4976,0;1.3676,-1.498,0;4.3393,2.0081,0;
Duplicates	CHEMBL5191714
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191714.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191714.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191714.sdf