CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186637_p7 (2528497)

Formula C₂₂H₂₆N₇O

MW 404.49

InChIKey FDMMYUOTNSORRO-KBZVFDLSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 3.222

PSA 82.07

MR 123.817

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 209.84175

PM7_Total_Energy_ev -4644.63402

PM7_Electronic_Energy_ev -41915.23034

PM7_Dipole_Debye 18.68875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.51

PM7_LUMO_Energy_ev -3.829

PM7_COSMO_Area_square_ang 414.37

PM7_COSMO_Volue_cubic_ang 488.42

PM7_Electron_Affinity_ev 3.829

PM7_Ionization_Energy_ev 10.51

PM7_Energy_Gap_ev 6.681

PM7_Global_Hardness_ev 3.3405

PM7_Global_Softness_ev 0.299356383774884

PM7_Chemical_Potential_ev -7.1695

PM7_Electronigativity_ev 7.1695

PM7_Back_Donation_Energy_ev -0.835125

PM7_Electrophilicity_ev 7.693718043706032

OPENEYE_Name 7-methyl-9-(1-methylpiperidin-1-ium-4-yl)-2-[(7-methyl-6-quinolyl)amino]purin-8-one

SMILES c1cc2cc(c(cc2nc1)C)Nc3ncc4c(n3)n(c(=O)n4C)C5CC[NH+](CC5)C

Canonical_SMILES C[N@@H+]1CC[C@H](CC1)n1c(=O)n(c2c1nc(nc2)Nc1cc2cccnc2cc1C)C

InChI 1/C22H25N7O/c1-14-11-18-15(5-4-8-23-18)12-17(14)25-21-24-13-19-20(26-21)29(22(30)28(19)3)16-6-9-27(2)10-7-16/h4-5,8,11-13,16H,6-7,9-10H2,1-3H3,(H,24,25,26)/p+1/fC22H26N7O/h25,27H/q+1

InChI_3D 1S/C22H25N7O/c1-14-11-18-15(5-4-8-23-18)12-17(14)25-21-24-13-19-20(26-21)29(22(30)28(19)3)16-6-9-27(2)10-7-16/h4-5,8,11-13,16H,6-7,9-10H2,1-3H3,(H,24,25,26)/p+1

AuxInfo 1/1/N:20,22,21,1,2,15,16,5,17,18,4,3,6,8,7,19,11,9,10,12,13,14,23,24,29,25,28,26,27,30/E:(6,7)(9,10)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s2d3;s4;d4s7;d6;s3d8;s10;;;;;s15;s16;s15s16;s8;;;d5s9;s6d13;d12s13;s10s14s21;s12s14s19;s17s18s22;s11s13;d14;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s29;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;-5.1828,-3.4572,0;-3.8167,-2.3877,0;-5.8025,-2.6657,0;-4.4363,-1.5962,0;-4.1931,-3.3142,0;-.8675,1.5063,0;-.401,-5.2357,0;-7.1452,-1.3724,0;2.6125,1.5125,0;.0073,-2.0041,0;-1.729,-2.0041,0;-1.0702,-4.4926,0;-2.4813,-3.678,0;-5.4324,-1.7312,0;-.8653,-.5013,0;-2.5715,-5.4641,0;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;-5.0269,-3.9323,0;-5.6238,-3.6928,0;-3.4821,-2.0161,0;-3.3929,-2.653,0;-6.1359,-3.0382,0;-6.2278,-2.4028,0;-4.5894,-1.1202,0;-3.9946,-1.3619,0;-4.2095,-3.8139,0;-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;-7.2477,-1.8617,0;-7.0427,-.883,0;-7.6346,-1.2698,0;-1.2987,-.2519,0;-5.4144,-1.2315,0;

Duplicates CHEMBL5186637_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186637_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186637_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186637_p7.sdf

Formula	C₂₂H₂₆N₇O
MW	404.49
InChIKey	FDMMYUOTNSORRO-KBZVFDLSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	3.222
PSA	82.07
MR	123.817
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	209.84175
PM7_Total_Energy_ev	-4644.63402
PM7_Electronic_Energy_ev	-41915.23034
PM7_Dipole_Debye	18.68875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.51
PM7_LUMO_Energy_ev	-3.829
PM7_COSMO_Area_square_ang	414.37
PM7_COSMO_Volue_cubic_ang	488.42
PM7_Electron_Affinity_ev	3.829
PM7_Ionization_Energy_ev	10.51
PM7_Energy_Gap_ev	6.681
PM7_Global_Hardness_ev	3.3405
PM7_Global_Softness_ev	0.299356383774884
PM7_Chemical_Potential_ev	-7.1695
PM7_Electronigativity_ev	7.1695
PM7_Back_Donation_Energy_ev	-0.835125
PM7_Electrophilicity_ev	7.693718043706032
OPENEYE_Name	7-methyl-9-(1-methylpiperidin-1-ium-4-yl)-2-[(7-methyl-6-quinolyl)amino]purin-8-one
SMILES	c1cc2cc(c(cc2nc1)C)Nc3ncc4c(n3)n(c(=O)n4C)C5CC[NH+](CC5)C
Canonical_SMILES	C[N@@H+]1CC[C@H](CC1)n1c(=O)n(c2c1nc(nc2)Nc1cc2cccnc2cc1C)C
InChI	1/C22H25N7O/c1-14-11-18-15(5-4-8-23-18)12-17(14)25-21-24-13-19-20(26-21)29(22(30)28(19)3)16-6-9-27(2)10-7-16/h4-5,8,11-13,16H,6-7,9-10H2,1-3H3,(H,24,25,26)/p+1/fC22H26N7O/h25,27H/q+1
InChI_3D	1S/C22H25N7O/c1-14-11-18-15(5-4-8-23-18)12-17(14)25-21-24-13-19-20(26-21)29(22(30)28(19)3)16-6-9-27(2)10-7-16/h4-5,8,11-13,16H,6-7,9-10H2,1-3H3,(H,24,25,26)/p+1
AuxInfo	1/1/N:20,22,21,1,2,15,16,5,17,18,4,3,6,8,7,19,11,9,10,12,13,14,23,24,29,25,28,26,27,30/E:(6,7)(9,10)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s2d3;s4;d4s7;d6;s3d8;s10;;;;;s15;s16;s15s16;s8;;;d5s9;s6d13;d12s13;s10s14s21;s12s14s19;s17s18s22;s11s13;d14;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s29;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;-5.1828,-3.4572,0;-3.8167,-2.3877,0;-5.8025,-2.6657,0;-4.4363,-1.5962,0;-4.1931,-3.3142,0;-.8675,1.5063,0;-.401,-5.2357,0;-7.1452,-1.3724,0;2.6125,1.5125,0;.0073,-2.0041,0;-1.729,-2.0041,0;-1.0702,-4.4926,0;-2.4813,-3.678,0;-5.4324,-1.7312,0;-.8653,-.5013,0;-2.5715,-5.4641,0;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;-5.0269,-3.9323,0;-5.6238,-3.6928,0;-3.4821,-2.0161,0;-3.3929,-2.653,0;-6.1359,-3.0382,0;-6.2278,-2.4028,0;-4.5894,-1.1202,0;-3.9946,-1.3619,0;-4.2095,-3.8139,0;-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;-7.2477,-1.8617,0;-7.0427,-.883,0;-7.6346,-1.2698,0;-1.2987,-.2519,0;-5.4144,-1.2315,0;
Duplicates	CHEMBL5186637_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186637_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186637_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186637_p7.sdf