CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16834 (13124)

Formula C₁₈H₂₀N₈O₂

MW 380.41

InChIKey XISVSTPEXYIKJL-QWOVJGMINA-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 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 0.32

logP 1.6492

PSA 104.16

MR 103.566

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.97938

PM7_Total_Energy_ev -4558.94758

PM7_Electronic_Energy_ev -37941.92867

PM7_Dipole_Debye 6.82005

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.687

PM7_LUMO_Energy_ev -1.064

PM7_COSMO_Area_square_ang 373.66

PM7_COSMO_Volue_cubic_ang 430.64

PM7_Electron_Affinity_ev 1.064

PM7_Ionization_Energy_ev 8.687

PM7_Energy_Gap_ev 7.623

PM7_Global_Hardness_ev 3.8115

PM7_Global_Softness_ev 0.26236389872753507

PM7_Chemical_Potential_ev -4.8755

PM7_Electronigativity_ev 4.8755

PM7_Back_Donation_Energy_ev -0.952875

PM7_Electrophilicity_ev 3.1182605601469238

OPENEYE_Name 7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-tetrahydropyran-4-yl-purin-8-one

SMILES c1c2c(nc(n1)Nc3cn4c(cc3C)ncn4)n(c(=O)n2C)C5CCOCC5

Canonical_SMILES Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C

InChI 1/C18H20N8O2/c1-11-7-15-20-10-21-25(15)9-13(11)22-17-19-8-14-16(23-17)26(18(27)24(14)2)12-3-5-28-6-4-12/h7-10,12H,3-6H2,1-2H3,(H,19,22,23)/f/h22H

InChI_3D 1S/C18H20N8O2/c1-11-7-15-20-10-21-25(15)9-13(11)22-17-19-8-14-16(23-17)26(18(27)24(14)2)12-3-5-28-6-4-12/h7-10,12H,3-6H2,1-2H3,(H,19,22,23)

AuxInfo 1/1/N:17,18,12,13,14,15,7,1,8,2,9,16,10,3,5,4,6,11,19,20,21,26,22,24,23,25,27,28/E:(3,4)(5,6)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;;;s5;;d7;d8s9;;;;s12;s13;s12s13;s9;;s1d6;s2d5;d2;d4s6;s5s8s21;s3s11s18;s4s11s16;s6s10;d11;s14s15;s1;s2;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s26;/rC:;-.5153,-6.1082,0;.868,-.5079,0;.868,-1.515,0;-1.7293,-5.0212,0;-.868,-1.5137,0;-2.6046,-4.5259,0;-.8653,-3.5152,0;-2.6016,-3.5203,0;-1.7319,-3.0149,0;2.4178,-1.0115,0;2.3277,-4.49,0;3.2486,-3.0195,0;3.1796,-5.0235,0;4.1005,-3.5531,0;2.3665,-3.4907,0;-3.4675,-3.0202,0;2.1349,.7541,0;-.868,-.5079,0;-1.517,-6.0056,0;-.1082,-5.187,0;0,-2.0116,0;-.8586,-4.5152,0;1.8258,-.1969,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;3.4178,-1.0114,0;4.0703,-4.5578,0;0,.5,0;-.2641,-6.5405,0;-3.0369,-4.7771,0;-.4332,-3.2638,0;1.8389,-4.3846,0;2.1395,-4.9532,0;3.5832,-2.648,0;2.9404,-2.6258,0;2.8439,-5.3941,0;3.4855,-5.419,0;4.5899,-3.6556,0;4.2874,-3.0893,0;1.8712,-3.5593,0;-3.2175,-2.5872,0;-3.7176,-3.4531,0;-3.9005,-2.7701,0;1.6593,.9087,0;2.6104,.5996,0;2.2894,1.2297,0;-2.1667,-1.7655,0;

Duplicates DB16834

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16834.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16834.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16834.sdf

Formula	C₁₈H₂₀N₈O₂
MW	380.41
InChIKey	XISVSTPEXYIKJL-QWOVJGMINA-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	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	0.32
logP	1.6492
PSA	104.16
MR	103.566
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.97938
PM7_Total_Energy_ev	-4558.94758
PM7_Electronic_Energy_ev	-37941.92867
PM7_Dipole_Debye	6.82005
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.687
PM7_LUMO_Energy_ev	-1.064
PM7_COSMO_Area_square_ang	373.66
PM7_COSMO_Volue_cubic_ang	430.64
PM7_Electron_Affinity_ev	1.064
PM7_Ionization_Energy_ev	8.687
PM7_Energy_Gap_ev	7.623
PM7_Global_Hardness_ev	3.8115
PM7_Global_Softness_ev	0.26236389872753507
PM7_Chemical_Potential_ev	-4.8755
PM7_Electronigativity_ev	4.8755
PM7_Back_Donation_Energy_ev	-0.952875
PM7_Electrophilicity_ev	3.1182605601469238
OPENEYE_Name	7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-tetrahydropyran-4-yl-purin-8-one
SMILES	c1c2c(nc(n1)Nc3cn4c(cc3C)ncn4)n(c(=O)n2C)C5CCOCC5
Canonical_SMILES	Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChI	1/C18H20N8O2/c1-11-7-15-20-10-21-25(15)9-13(11)22-17-19-8-14-16(23-17)26(18(27)24(14)2)12-3-5-28-6-4-12/h7-10,12H,3-6H2,1-2H3,(H,19,22,23)/f/h22H
InChI_3D	1S/C18H20N8O2/c1-11-7-15-20-10-21-25(15)9-13(11)22-17-19-8-14-16(23-17)26(18(27)24(14)2)12-3-5-28-6-4-12/h7-10,12H,3-6H2,1-2H3,(H,19,22,23)
AuxInfo	1/1/N:17,18,12,13,14,15,7,1,8,2,9,16,10,3,5,4,6,11,19,20,21,26,22,24,23,25,27,28/E:(3,4)(5,6)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;;;s5;;d7;d8s9;;;;s12;s13;s12s13;s9;;s1d6;s2d5;d2;d4s6;s5s8s21;s3s11s18;s4s11s16;s6s10;d11;s14s15;s1;s2;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s26;/rC:;-.5153,-6.1082,0;.868,-.5079,0;.868,-1.515,0;-1.7293,-5.0212,0;-.868,-1.5137,0;-2.6046,-4.5259,0;-.8653,-3.5152,0;-2.6016,-3.5203,0;-1.7319,-3.0149,0;2.4178,-1.0115,0;2.3277,-4.49,0;3.2486,-3.0195,0;3.1796,-5.0235,0;4.1005,-3.5531,0;2.3665,-3.4907,0;-3.4675,-3.0202,0;2.1349,.7541,0;-.868,-.5079,0;-1.517,-6.0056,0;-.1082,-5.187,0;0,-2.0116,0;-.8586,-4.5152,0;1.8258,-.1969,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;3.4178,-1.0114,0;4.0703,-4.5578,0;0,.5,0;-.2641,-6.5405,0;-3.0369,-4.7771,0;-.4332,-3.2638,0;1.8389,-4.3846,0;2.1395,-4.9532,0;3.5832,-2.648,0;2.9404,-2.6258,0;2.8439,-5.3941,0;3.4855,-5.419,0;4.5899,-3.6556,0;4.2874,-3.0893,0;1.8712,-3.5593,0;-3.2175,-2.5872,0;-3.7176,-3.4531,0;-3.9005,-2.7701,0;1.6593,.9087,0;2.6104,.5996,0;2.2894,1.2297,0;-2.1667,-1.7655,0;
Duplicates	DB16834
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16834.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16834.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16834.sdf