CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193606 (2536113)

Formula C₁₈H₂₀N₈O₂

MW 380.41

InChIKey LCIOTONDDRFEAE-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.43

logP 1.7848

PSA 109.57

MR 108.754

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.25145

PM7_Total_Energy_ev -4559.22541

PM7_Electronic_Energy_ev -38449.20435

PM7_Dipole_Debye 3.91621

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.652

PM7_LUMO_Energy_ev -1.083

PM7_COSMO_Area_square_ang 362.56

PM7_COSMO_Volue_cubic_ang 428.97

PM7_Electron_Affinity_ev 1.083

PM7_Ionization_Energy_ev 8.652

PM7_Energy_Gap_ev 7.569

PM7_Global_Hardness_ev 3.7845

PM7_Global_Softness_ev 0.2642356982428326

PM7_Chemical_Potential_ev -4.8675

PM7_Electronigativity_ev 4.8675

PM7_Back_Donation_Energy_ev -0.946125

PM7_Electrophilicity_ev 3.130209571938169

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

SMILES c1c2c(nc(n1)Nc3cn4c(cc3C)ncn4)N(CC(=O)N2)C5CCOCC5

Canonical_SMILES O=C1CN(C2CCOCC2)c2c(N1)cnc(n2)Nc1cn2ncnc2cc1C

InChI 1/C18H20N8O2/c1-11-6-15-20-10-21-26(15)8-14(11)23-18-19-7-13-17(24-18)25(9-16(27)22-13)12-2-4-28-5-3-12/h6-8,10,12H,2-5,9H2,1H3,(H,22,27)(H,19,23,24)/f/h22-23H

InChI_3D 1S/C18H20N8O2/c1-11-6-15-20-10-21-26(15)8-14(11)23-18-19-7-13-17(24-18)25(9-16(27)22-13)12-2-4-28-5-3-12/h6-8,10,12H,2-5,9H2,1H3,(H,22,27)(H,19,23,24)

AuxInfo 1/1/N:18,13,14,15,16,7,1,8,12,2,9,17,3,10,5,11,4,6,19,20,21,24,26,22,25,23,27,28/E:(2,3)(4,5)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;;;s5;;d7;d8s9;;s11;;;s13;s14;s13s14;s9;s1d6;s2d5;d2;d4s6;s5s8s21;s3s11;s4s12s17;s6s10;d11;s15s16;s1;s2;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s24;s26;/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;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;.8677,-.9978,0;4.3393,2.0081,0;

Duplicates CHEMBL5193606

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193606.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193606.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193606.sdf

Formula	C₁₈H₂₀N₈O₂
MW	380.41
InChIKey	LCIOTONDDRFEAE-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.43
logP	1.7848
PSA	109.57
MR	108.754
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.25145
PM7_Total_Energy_ev	-4559.22541
PM7_Electronic_Energy_ev	-38449.20435
PM7_Dipole_Debye	3.91621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.652
PM7_LUMO_Energy_ev	-1.083
PM7_COSMO_Area_square_ang	362.56
PM7_COSMO_Volue_cubic_ang	428.97
PM7_Electron_Affinity_ev	1.083
PM7_Ionization_Energy_ev	8.652
PM7_Energy_Gap_ev	7.569
PM7_Global_Hardness_ev	3.7845
PM7_Global_Softness_ev	0.2642356982428326
PM7_Chemical_Potential_ev	-4.8675
PM7_Electronigativity_ev	4.8675
PM7_Back_Donation_Energy_ev	-0.946125
PM7_Electrophilicity_ev	3.130209571938169
OPENEYE_Name	(8~{S})-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-tetrahydropyran-4-yl-5,7-dihydropteridin-6-one
SMILES	c1c2c(nc(n1)Nc3cn4c(cc3C)ncn4)N(CC(=O)N2)C5CCOCC5
Canonical_SMILES	O=C1CN(C2CCOCC2)c2c(N1)cnc(n2)Nc1cn2ncnc2cc1C
InChI	1/C18H20N8O2/c1-11-6-15-20-10-21-26(15)8-14(11)23-18-19-7-13-17(24-18)25(9-16(27)22-13)12-2-4-28-5-3-12/h6-8,10,12H,2-5,9H2,1H3,(H,22,27)(H,19,23,24)/f/h22-23H
InChI_3D	1S/C18H20N8O2/c1-11-6-15-20-10-21-26(15)8-14(11)23-18-19-7-13-17(24-18)25(9-16(27)22-13)12-2-4-28-5-3-12/h6-8,10,12H,2-5,9H2,1H3,(H,22,27)(H,19,23,24)
AuxInfo	1/1/N:18,13,14,15,16,7,1,8,12,2,9,17,3,10,5,11,4,6,19,20,21,24,26,22,25,23,27,28/E:(2,3)(4,5)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;;;s5;;d7;d8s9;;s11;;;s13;s14;s13s14;s9;s1d6;s2d5;d2;d4s6;s5s8s21;s3s11;s4s12s17;s6s10;d11;s15s16;s1;s2;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s24;s26;/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;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;.8677,-.9978,0;4.3393,2.0081,0;
Duplicates	CHEMBL5193606
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193606.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193606.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193606.sdf