CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191577_p7 (2533915)

Formula C₂₂H₂₆N₇O₂

MW 420.49

InChIKey JYWGQRICHVVQIJ-LGXNWMBJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP 2.1944

PSA 102.3

MR 124.979

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 176.92214

PM7_Total_Energy_ev -4939.56825

PM7_Electronic_Energy_ev -44089.1408

PM7_Dipole_Debye 15.68302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.606

PM7_LUMO_Energy_ev -3.648

PM7_COSMO_Area_square_ang 427.78

PM7_COSMO_Volue_cubic_ang 499.43

PM7_Electron_Affinity_ev 3.648

PM7_Ionization_Energy_ev 10.606

PM7_Energy_Gap_ev 6.958

PM7_Global_Hardness_ev 3.479

PM7_Global_Softness_ev 0.2874389192296637

PM7_Chemical_Potential_ev -7.127

PM7_Electronigativity_ev 7.127

PM7_Back_Donation_Energy_ev -0.86975

PM7_Electrophilicity_ev 7.300104771486059

OPENEYE_Name 9-[(1~{R},3~{S})-1-(2-hydroxyethyl)pyrrolidin-1-ium-3-yl]-7-methyl-2-[(7-methyl-6-quinolyl)amino]purin-8-one

SMILES c1cc2cc(c(cc2nc1)C)Nc3ncc4c(n3)n(c(=O)n4C)C5CC[NH+](C5)CCO

Canonical_SMILES OCC[N@@H+]1CC[C@@H](C1)n1c(=O)n(c2c1nc(nc2)Nc1cc2cccnc2cc1C)C

InChI 1/C22H25N7O2/c1-14-10-18-15(4-3-6-23-18)11-17(14)25-21-24-12-19-20(26-21)29(22(31)27(19)2)16-5-7-28(13-16)8-9-30/h3-4,6,10-12,16,30H,5,7-9,13H2,1-2H3,(H,24,25,26)/p+1/fC22H26N7O2/h25,28H/q+1

InChI_3D 1S/C22H25N7O2/c1-14-10-18-15(4-3-6-23-18)11-17(14)25-21-24-12-19-20(26-21)29(22(31)27(19)2)16-5-7-28(13-16)8-9-30/h3-4,6,10-12,16,30H,5,7-9,13H2,1-2H3,(H,24,25,26)/p+1/t16-/m0/s1

AuxInfo 1/1/N:19,20,1,2,15,5,16,21,22,4,3,6,17,8,7,18,11,9,10,12,13,14,23,24,29,25,26,28,27,31,30/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s2d3;s4;d4s7;d6;s3d8;s10;;;;s15;;s15s17;s8;;;s21;d5s9;s6d13;d12s13;s10s14s20;s12s14s18;s16s17s21;s11s13;d14;s22;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s29;s31;s28;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;.0132,-3.0098,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;-.8606,-3.5076,0;;-1.7329,-3.0041,0;-.8638,-1.5013,0;-2.0716,-4.598,0;-5.1946,-3.3158,0;-5.5026,-2.3645,0;-3.8828,-2.3618,0;-4.1931,-3.3142,0;-.8675,1.5063,0;-.401,-5.2357,0;-5.8722,-.4763,0;-6.5441,.2643,0;2.6125,1.5125,0;.0073,-2.0041,0;-1.729,-2.0041,0;-1.0702,-4.4926,0;-2.4813,-3.678,0;-4.6963,-1.7724,0;-.8653,-.5013,0;-2.5715,-5.4641,0;-7.2161,1.0049,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;.4462,-3.2597,0;-5.1419,-3.813,0;-5.6837,-3.4197,0;-5.9592,-2.5683,0;-5.7539,-1.9322,0;-3.6331,-1.9287,0;-3.4261,-2.5653,0;-4.2449,-3.8115,0;-1.1162,1.0726,0;-.6188,1.9401,0;-1.3013,1.755,0;-.0294,-4.9011,0;-.7726,-5.5703,0;-.0664,-5.6073,0;-5.5019,-.1403,0;-6.2425,-.8123,0;-6.9144,-.0717,0;-6.1738,.6003,0;-1.2987,-.2519,0;-7.7047,.8991,0;-4.3626,-1.4,0;

Duplicates CHEMBL5191577_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191577_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191577_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191577_p7.sdf

Formula	C₂₂H₂₆N₇O₂
MW	420.49
InChIKey	JYWGQRICHVVQIJ-LGXNWMBJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	2.1944
PSA	102.3
MR	124.979
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	176.92214
PM7_Total_Energy_ev	-4939.56825
PM7_Electronic_Energy_ev	-44089.1408
PM7_Dipole_Debye	15.68302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.606
PM7_LUMO_Energy_ev	-3.648
PM7_COSMO_Area_square_ang	427.78
PM7_COSMO_Volue_cubic_ang	499.43
PM7_Electron_Affinity_ev	3.648
PM7_Ionization_Energy_ev	10.606
PM7_Energy_Gap_ev	6.958
PM7_Global_Hardness_ev	3.479
PM7_Global_Softness_ev	0.2874389192296637
PM7_Chemical_Potential_ev	-7.127
PM7_Electronigativity_ev	7.127
PM7_Back_Donation_Energy_ev	-0.86975
PM7_Electrophilicity_ev	7.300104771486059
OPENEYE_Name	9-[(1~{R},3~{S})-1-(2-hydroxyethyl)pyrrolidin-1-ium-3-yl]-7-methyl-2-[(7-methyl-6-quinolyl)amino]purin-8-one
SMILES	c1cc2cc(c(cc2nc1)C)Nc3ncc4c(n3)n(c(=O)n4C)C5CC[NH+](C5)CCO
Canonical_SMILES	OCC[N@@H+]1CC[C@@H](C1)n1c(=O)n(c2c1nc(nc2)Nc1cc2cccnc2cc1C)C
InChI	1/C22H25N7O2/c1-14-10-18-15(4-3-6-23-18)11-17(14)25-21-24-12-19-20(26-21)29(22(31)27(19)2)16-5-7-28(13-16)8-9-30/h3-4,6,10-12,16,30H,5,7-9,13H2,1-2H3,(H,24,25,26)/p+1/fC22H26N7O2/h25,28H/q+1
InChI_3D	1S/C22H25N7O2/c1-14-10-18-15(4-3-6-23-18)11-17(14)25-21-24-12-19-20(26-21)29(22(31)27(19)2)16-5-7-28(13-16)8-9-30/h3-4,6,10-12,16,30H,5,7-9,13H2,1-2H3,(H,24,25,26)/p+1/t16-/m0/s1
AuxInfo	1/1/N:19,20,1,2,15,5,16,21,22,4,3,6,17,8,7,18,11,9,10,12,13,14,23,24,29,25,26,28,27,31,30/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s2d3;s4;d4s7;d6;s3d8;s10;;;;s15;;s15s17;s8;;;s21;d5s9;s6d13;d12s13;s10s14s20;s12s14s18;s16s17s21;s11s13;d14;s22;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s29;s31;s28;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;.0132,-3.0098,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;-.8606,-3.5076,0;;-1.7329,-3.0041,0;-.8638,-1.5013,0;-2.0716,-4.598,0;-5.1946,-3.3158,0;-5.5026,-2.3645,0;-3.8828,-2.3618,0;-4.1931,-3.3142,0;-.8675,1.5063,0;-.401,-5.2357,0;-5.8722,-.4763,0;-6.5441,.2643,0;2.6125,1.5125,0;.0073,-2.0041,0;-1.729,-2.0041,0;-1.0702,-4.4926,0;-2.4813,-3.678,0;-4.6963,-1.7724,0;-.8653,-.5013,0;-2.5715,-5.4641,0;-7.2161,1.0049,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;.4462,-3.2597,0;-5.1419,-3.813,0;-5.6837,-3.4197,0;-5.9592,-2.5683,0;-5.7539,-1.9322,0;-3.6331,-1.9287,0;-3.4261,-2.5653,0;-4.2449,-3.8115,0;-1.1162,1.0726,0;-.6188,1.9401,0;-1.3013,1.755,0;-.0294,-4.9011,0;-.7726,-5.5703,0;-.0664,-5.6073,0;-5.5019,-.1403,0;-6.2425,-.8123,0;-6.9144,-.0717,0;-6.1738,.6003,0;-1.2987,-.2519,0;-7.7047,.8991,0;-4.3626,-1.4,0;
Duplicates	CHEMBL5191577_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191577_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191577_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191577_p7.sdf