CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186283 (2528122)

Formula C₂₁H₂₆N₈O₂

MW 422.49

InChIKey VOIKTWRDHPKHIO-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 4

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 0.71

logP 2.5147

PSA 100.78

MR 123.27

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.56239

PM7_Total_Energy_ev -5008.85176

PM7_Electronic_Energy_ev -45891.82496

PM7_Dipole_Debye 5.23893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.512

PM7_LUMO_Energy_ev -0.979

PM7_COSMO_Area_square_ang 409.74

PM7_COSMO_Volue_cubic_ang 493.89

PM7_Electron_Affinity_ev 0.979

PM7_Ionization_Energy_ev 8.512

PM7_Energy_Gap_ev 7.533

PM7_Global_Hardness_ev 3.7665

PM7_Global_Softness_ev 0.265498473383778

PM7_Chemical_Potential_ev -4.7455

PM7_Electronigativity_ev 4.7455

PM7_Back_Donation_Energy_ev -0.941625

PM7_Electrophilicity_ev 2.9894823111642106

OPENEYE_Name (8~{S})-5-isopropyl-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(C)C)C5CCOCC5

Canonical_SMILES CC(N1C(=O)CN(c2c1cnc(n2)Nc1cn2ncnc2cc1C)C1CCOCC1)C

InChI 1/C21H26N8O2/c1-13(2)29-17-9-22-21(25-16-10-28-18(8-14(16)3)23-12-24-28)26-20(17)27(11-19(29)30)15-4-6-31-7-5-15/h8-10,12-13,15H,4-7,11H2,1-3H3,(H,22,25,26)/f/h25H

InChI_3D 1S/C21H26N8O2/c1-13(2)29-17-9-22-21(25-16-10-28-18(8-14(16)3)23-12-24-28)26-20(17)27(11-19(29)30)15-4-6-31-7-5-15/h8-10,12-13,15H,4-7,11H2,1-3H3,(H,22,25,26)

AuxInfo 1/1/N:19,20,18,13,14,15,16,7,1,8,12,2,21,9,17,10,3,5,11,4,6,22,23,24,29,25,28,26,27,30,31/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;;;s5;;d7;d8s9;;s11;;;s13;s14;s13s14;s9;;;s19s20;s1d6;s2d5;d2;d4s6;s5s8s24;s3s11s21;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;s20;s21;s29;/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;-.1327,-2.2475,0;.867,-3.2478,0;.8673,-2.2478,0;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;-.1325,-1.7475,0;-.1328,-2.7475,0;-.6327,-2.2473,0;1.367,-3.248,0;.367,-3.2476,0;.8669,-3.7478,0;1.3673,-2.248,0;4.3393,2.0081,0;

Duplicates CHEMBL5186283

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186283.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186283.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186283.sdf

Formula	C₂₁H₂₆N₈O₂
MW	422.49
InChIKey	VOIKTWRDHPKHIO-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	4
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	0.71
logP	2.5147
PSA	100.78
MR	123.27
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.56239
PM7_Total_Energy_ev	-5008.85176
PM7_Electronic_Energy_ev	-45891.82496
PM7_Dipole_Debye	5.23893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.512
PM7_LUMO_Energy_ev	-0.979
PM7_COSMO_Area_square_ang	409.74
PM7_COSMO_Volue_cubic_ang	493.89
PM7_Electron_Affinity_ev	0.979
PM7_Ionization_Energy_ev	8.512
PM7_Energy_Gap_ev	7.533
PM7_Global_Hardness_ev	3.7665
PM7_Global_Softness_ev	0.265498473383778
PM7_Chemical_Potential_ev	-4.7455
PM7_Electronigativity_ev	4.7455
PM7_Back_Donation_Energy_ev	-0.941625
PM7_Electrophilicity_ev	2.9894823111642106
OPENEYE_Name	(8~{S})-5-isopropyl-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(C)C)C5CCOCC5
Canonical_SMILES	CC(N1C(=O)CN(c2c1cnc(n2)Nc1cn2ncnc2cc1C)C1CCOCC1)C
InChI	1/C21H26N8O2/c1-13(2)29-17-9-22-21(25-16-10-28-18(8-14(16)3)23-12-24-28)26-20(17)27(11-19(29)30)15-4-6-31-7-5-15/h8-10,12-13,15H,4-7,11H2,1-3H3,(H,22,25,26)/f/h25H
InChI_3D	1S/C21H26N8O2/c1-13(2)29-17-9-22-21(25-16-10-28-18(8-14(16)3)23-12-24-28)26-20(17)27(11-19(29)30)15-4-6-31-7-5-15/h8-10,12-13,15H,4-7,11H2,1-3H3,(H,22,25,26)
AuxInfo	1/1/N:19,20,18,13,14,15,16,7,1,8,12,2,21,9,17,10,3,5,11,4,6,22,23,24,29,25,28,26,27,30,31/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;;;s5;;d7;d8s9;;s11;;;s13;s14;s13s14;s9;;;s19s20;s1d6;s2d5;d2;d4s6;s5s8s24;s3s11s21;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;s20;s21;s29;/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;-.1327,-2.2475,0;.867,-3.2478,0;.8673,-2.2478,0;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;-.1325,-1.7475,0;-.1328,-2.7475,0;-.6327,-2.2473,0;1.367,-3.248,0;.367,-3.2476,0;.8669,-3.7478,0;1.3673,-2.248,0;4.3393,2.0081,0;
Duplicates	CHEMBL5186283
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186283.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186283.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186283.sdf