CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186637_p0 (2528496)

Formula C₂₂H₂₅N₇O

MW 403.49

InChIKey FDMMYUOTNSORRO-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 3.0078

PSA 80.87

MR 122.855

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.47724

PM7_Total_Energy_ev -4637.27381

PM7_Electronic_Energy_ev -41425.46145

PM7_Dipole_Debye 1.47486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.351

PM7_LUMO_Energy_ev -1.072

PM7_COSMO_Area_square_ang 410.15

PM7_COSMO_Volue_cubic_ang 482.81

PM7_Electron_Affinity_ev 1.072

PM7_Ionization_Energy_ev 8.351

PM7_Energy_Gap_ev 7.279

PM7_Global_Hardness_ev 3.6395

PM7_Global_Softness_ev 0.27476301689792554

PM7_Chemical_Potential_ev -4.7115

PM7_Electronigativity_ev 4.7115

PM7_Back_Donation_Energy_ev -0.909875

PM7_Electrophilicity_ev 3.049626631405413

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

SMILES c1cc2cc(c(cc2nc1)C)Nc3ncc4c(n3)n(c(=O)n4C)C5CCN(CC5)C

Canonical_SMILES CN1CCC(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)/f/h25H

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)

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:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.8167,-2.3877,0;-5.1828,-3.4572,0;-4.4363,-1.5962,0;-5.8025,-2.6657,0;-4.1931,-3.3142,0;-.8675,1.5063,0;-.401,-5.2357,0;-6.0488,-.9437,0;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;-3.3929,-2.653,0;-3.4821,-2.0161,0;-5.6238,-3.6928,0;-5.0269,-3.9323,0;-3.9946,-1.3619,0;-4.5894,-1.1202,0;-6.2278,-2.4028,0;-6.1359,-3.0382,0;-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;-5.6551,-.6355,0;-6.4425,-1.252,0;-6.357,-.55,0;-1.2987,-.2519,0;

Duplicates CHEMBL5186637_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186637_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186637_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186637_p0.sdf

Formula	C₂₂H₂₅N₇O
MW	403.49
InChIKey	FDMMYUOTNSORRO-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	3.0078
PSA	80.87
MR	122.855
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.47724
PM7_Total_Energy_ev	-4637.27381
PM7_Electronic_Energy_ev	-41425.46145
PM7_Dipole_Debye	1.47486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.351
PM7_LUMO_Energy_ev	-1.072
PM7_COSMO_Area_square_ang	410.15
PM7_COSMO_Volue_cubic_ang	482.81
PM7_Electron_Affinity_ev	1.072
PM7_Ionization_Energy_ev	8.351
PM7_Energy_Gap_ev	7.279
PM7_Global_Hardness_ev	3.6395
PM7_Global_Softness_ev	0.27476301689792554
PM7_Chemical_Potential_ev	-4.7115
PM7_Electronigativity_ev	4.7115
PM7_Back_Donation_Energy_ev	-0.909875
PM7_Electrophilicity_ev	3.049626631405413
OPENEYE_Name	7-methyl-9-(1-methyl-4-piperidyl)-2-[(7-methyl-6-quinolyl)amino]purin-8-one
SMILES	c1cc2cc(c(cc2nc1)C)Nc3ncc4c(n3)n(c(=O)n4C)C5CCN(CC5)C
Canonical_SMILES	CN1CCC(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)/f/h25H
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)
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:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.8167,-2.3877,0;-5.1828,-3.4572,0;-4.4363,-1.5962,0;-5.8025,-2.6657,0;-4.1931,-3.3142,0;-.8675,1.5063,0;-.401,-5.2357,0;-6.0488,-.9437,0;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;-3.3929,-2.653,0;-3.4821,-2.0161,0;-5.6238,-3.6928,0;-5.0269,-3.9323,0;-3.9946,-1.3619,0;-4.5894,-1.1202,0;-6.2278,-2.4028,0;-6.1359,-3.0382,0;-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;-5.6551,-.6355,0;-6.4425,-1.252,0;-6.357,-.55,0;-1.2987,-.2519,0;
Duplicates	CHEMBL5186637_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186637_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186637_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186637_p0.sdf