CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194436 (2537045)

Formula C₂₀H₂₁N₇O₂

MW 391.43

InChIKey UPVUNETUEQQLTD-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 2.5497

PSA 99.75

MR 110.117

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.29366

PM7_Total_Energy_ev -4632.49652

PM7_Electronic_Energy_ev -39941.5058

PM7_Dipole_Debye 3.72781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.511

PM7_LUMO_Energy_ev -1.324

PM7_COSMO_Area_square_ang 379.13

PM7_COSMO_Volue_cubic_ang 452.34

PM7_Electron_Affinity_ev 1.324

PM7_Ionization_Energy_ev 8.511

PM7_Energy_Gap_ev 7.187

PM7_Global_Hardness_ev 3.5935

PM7_Global_Softness_ev 0.2782802281897871

PM7_Chemical_Potential_ev -4.9175

PM7_Electronigativity_ev 4.9175

PM7_Back_Donation_Energy_ev -0.898375

PM7_Electrophilicity_ev 3.36465928064561

OPENEYE_Name 7-methyl-2-[(7-methylquinoxalin-6-yl)amino]-9-tetrahydropyran-4-yl-purin-8-one

SMILES c1c(c(cc2c1nccn2)Nc3ncc4c(n3)n(c(=O)n4C)C5CCOCC5)C

Canonical_SMILES Cc1cc2nccnc2cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C

InChI 1/C20H21N7O2/c1-12-9-15-16(22-6-5-21-15)10-14(12)24-19-23-11-17-18(25-19)27(20(28)26(17)2)13-3-7-29-8-4-13/h5-6,9-11,13H,3-4,7-8H2,1-2H3,(H,23,24,25)/f/h24H

InChI_3D 1S/C20H21N7O2/c1-12-9-15-16(22-6-5-21-15)10-14(12)24-19-23-11-17-18(25-19)27(20(28)26(17)2)13-3-7-29-8-4-13/h5-6,9-11,13H,3-4,7-8H2,1-2H3,(H,23,24,25)

AuxInfo 1/1/N:19,20,14,15,3,4,16,17,1,2,5,6,18,10,7,8,9,11,12,13,21,22,23,27,24,25,26,28,29/E:(3,4)(7,8)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;d1;s1;s2s7;d5;d2s6;s9;;;;;s14;s15;s14s15;s6;;s3d7;s4d8;s5d12;d11s12;s9s13s20;s11s13s18;s10s12;d13;s16s17;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s27;/rC:.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;3.4748,-1.0035,0;-1.7365,-4.018,0;;1.7358,0,0;1.7371,-1.0057,0;-.8613,-4.5132,0;0,-1.0057,0;.0095,-4.0072,0;-.8639,-2.5069,0;.3528,-5.6002,0;3.3151,-3.7746,0;2.5064,-5.3096,0;4.2044,-4.2431,0;3.3957,-5.7781,0;2.4706,-4.3102,0;-.8675,.4975,0;-1.3159,-6.2427,0;2.6012,.5067,0;2.6038,-1.5046,0;-1.7335,-3.0123,0;.0027,-3.0072,0;-.6489,-5.4976,0;.7599,-4.679,0;-.8653,-1.5069,0;.8552,-6.4648,0;4.2493,-5.2472,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;3.9078,-1.2536,0;-2.1688,-4.2692,0;2.9783,-3.4049,0;3.621,-3.3791,0;2.3533,-5.7856,0;2.0111,-5.2409,0;4.3561,-3.7666,0;4.7001,-4.3088,0;3.7303,-6.1497,0;3.0887,-6.1727,0;2.281,-3.8475,0;-.6187,.9312,0;-1.1162,.0638,0;-1.3012,.7462,0;-.9434,-6.5762,0;-1.6494,-6.6152,0;-1.6885,-5.9092,0;-1.2987,-1.2575,0;

Duplicates CHEMBL5194436

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194436.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194436.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194436.sdf

Formula	C₂₀H₂₁N₇O₂
MW	391.43
InChIKey	UPVUNETUEQQLTD-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	2.5497
PSA	99.75
MR	110.117
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.29366
PM7_Total_Energy_ev	-4632.49652
PM7_Electronic_Energy_ev	-39941.5058
PM7_Dipole_Debye	3.72781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.511
PM7_LUMO_Energy_ev	-1.324
PM7_COSMO_Area_square_ang	379.13
PM7_COSMO_Volue_cubic_ang	452.34
PM7_Electron_Affinity_ev	1.324
PM7_Ionization_Energy_ev	8.511
PM7_Energy_Gap_ev	7.187
PM7_Global_Hardness_ev	3.5935
PM7_Global_Softness_ev	0.2782802281897871
PM7_Chemical_Potential_ev	-4.9175
PM7_Electronigativity_ev	4.9175
PM7_Back_Donation_Energy_ev	-0.898375
PM7_Electrophilicity_ev	3.36465928064561
OPENEYE_Name	7-methyl-2-[(7-methylquinoxalin-6-yl)amino]-9-tetrahydropyran-4-yl-purin-8-one
SMILES	c1c(c(cc2c1nccn2)Nc3ncc4c(n3)n(c(=O)n4C)C5CCOCC5)C
Canonical_SMILES	Cc1cc2nccnc2cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChI	1/C20H21N7O2/c1-12-9-15-16(22-6-5-21-15)10-14(12)24-19-23-11-17-18(25-19)27(20(28)26(17)2)13-3-7-29-8-4-13/h5-6,9-11,13H,3-4,7-8H2,1-2H3,(H,23,24,25)/f/h24H
InChI_3D	1S/C20H21N7O2/c1-12-9-15-16(22-6-5-21-15)10-14(12)24-19-23-11-17-18(25-19)27(20(28)26(17)2)13-3-7-29-8-4-13/h5-6,9-11,13H,3-4,7-8H2,1-2H3,(H,23,24,25)
AuxInfo	1/1/N:19,20,14,15,3,4,16,17,1,2,5,6,18,10,7,8,9,11,12,13,21,22,23,27,24,25,26,28,29/E:(3,4)(7,8)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;d1;s1;s2s7;d5;d2s6;s9;;;;;s14;s15;s14s15;s6;;s3d7;s4d8;s5d12;d11s12;s9s13s20;s11s13s18;s10s12;d13;s16s17;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s27;/rC:.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;3.4748,-1.0035,0;-1.7365,-4.018,0;;1.7358,0,0;1.7371,-1.0057,0;-.8613,-4.5132,0;0,-1.0057,0;.0095,-4.0072,0;-.8639,-2.5069,0;.3528,-5.6002,0;3.3151,-3.7746,0;2.5064,-5.3096,0;4.2044,-4.2431,0;3.3957,-5.7781,0;2.4706,-4.3102,0;-.8675,.4975,0;-1.3159,-6.2427,0;2.6012,.5067,0;2.6038,-1.5046,0;-1.7335,-3.0123,0;.0027,-3.0072,0;-.6489,-5.4976,0;.7599,-4.679,0;-.8653,-1.5069,0;.8552,-6.4648,0;4.2493,-5.2472,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;3.9078,-1.2536,0;-2.1688,-4.2692,0;2.9783,-3.4049,0;3.621,-3.3791,0;2.3533,-5.7856,0;2.0111,-5.2409,0;4.3561,-3.7666,0;4.7001,-4.3088,0;3.7303,-6.1497,0;3.0887,-6.1727,0;2.281,-3.8475,0;-.6187,.9312,0;-1.1162,.0638,0;-1.3012,.7462,0;-.9434,-6.5762,0;-1.6494,-6.6152,0;-1.6885,-5.9092,0;-1.2987,-1.2575,0;
Duplicates	CHEMBL5194436
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194436.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194436.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194436.sdf