CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197250_p0 (2540112)

Formula C₂₃H₂₅N₇O₂

MW 431.5

InChIKey QOEXHRDRWNBICP-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 62

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 2.3867

PSA 90.1

MR 126.633

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.46298

PM7_Total_Energy_ev -5054.04786

PM7_Electronic_Energy_ev -45376.23337

PM7_Dipole_Debye 5.52904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.439

PM7_LUMO_Energy_ev -1.109

PM7_COSMO_Area_square_ang 432.2

PM7_COSMO_Volue_cubic_ang 501

PM7_Electron_Affinity_ev 1.109

PM7_Ionization_Energy_ev 8.439

PM7_Energy_Gap_ev 7.33

PM7_Global_Hardness_ev 3.665

PM7_Global_Softness_ev 0.2728512960436562

PM7_Chemical_Potential_ev -4.774

PM7_Electronigativity_ev 4.774

PM7_Back_Donation_Energy_ev -0.91625

PM7_Electrophilicity_ev 3.1092873124147338

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

SMILES c1cc2cc(c(cc2nc1)C)Nc3ncc4c(n3)n(c(=O)n4C)C5CCN(C5)C6COC6

Canonical_SMILES Cc1cc2ncccc2cc1Nc1ncc2c(n1)n([C@H]1CCN(C1)C1COC1)c(=O)n2C

InChI 1/C23H25N7O2/c1-14-8-19-15(4-3-6-24-19)9-18(14)26-22-25-10-20-21(27-22)30(23(31)28(20)2)16-5-7-29(11-16)17-12-32-13-17/h3-4,6,8-10,16-17H,5,7,11-13H2,1-2H3,(H,25,26,27)/f/h26H

InChI_3D 1S/C23H25N7O2/c1-14-8-19-15(4-3-6-24-19)9-18(14)26-22-25-10-20-21(27-22)30(23(31)28(20)2)16-5-7-29(11-16)17-12-32-13-17/h3-4,6,8-10,16-17H,5,7,11-13H2,1-2H3,(H,25,26,27)/t16-/m0/s1

AuxInfo 1/1/N:22,23,1,2,15,5,16,4,3,6,17,18,19,8,7,20,21,11,9,10,12,13,14,24,25,30,26,27,29,28,31,32/E:(12,13)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s2d3;s4;d4s7;d6;s3d8;s10;;;;s15;;;;s15s17;s18s19;s8;;d5s9;s6d13;d12s13;s10s14s23;s12s14s20;s16s17s21;s11s13;d14;s18s19;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s30;/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;-4.7049,.9775,0;-3.7019,-.0192,0;-4.1931,-3.3142,0;-4.7018,-.0224,0;-.8675,1.5063,0;-.401,-5.2357,0;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;-3.705,.9807,0;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;-5.2049,.976,0;-4.7065,1.4775,0;-3.2019,-.0176,0;-3.7003,-.5192,0;-4.2449,-3.8115,0;-5.2018,-.024,0;-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;-1.2987,-.2519,0;

Duplicates CHEMBL5197250_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197250_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197250_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197250_p0.sdf

Formula	C₂₃H₂₅N₇O₂
MW	431.5
InChIKey	QOEXHRDRWNBICP-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	62
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	2.3867
PSA	90.1
MR	126.633
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.46298
PM7_Total_Energy_ev	-5054.04786
PM7_Electronic_Energy_ev	-45376.23337
PM7_Dipole_Debye	5.52904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.439
PM7_LUMO_Energy_ev	-1.109
PM7_COSMO_Area_square_ang	432.2
PM7_COSMO_Volue_cubic_ang	501
PM7_Electron_Affinity_ev	1.109
PM7_Ionization_Energy_ev	8.439
PM7_Energy_Gap_ev	7.33
PM7_Global_Hardness_ev	3.665
PM7_Global_Softness_ev	0.2728512960436562
PM7_Chemical_Potential_ev	-4.774
PM7_Electronigativity_ev	4.774
PM7_Back_Donation_Energy_ev	-0.91625
PM7_Electrophilicity_ev	3.1092873124147338
OPENEYE_Name	7-methyl-2-[(7-methyl-6-quinolyl)amino]-9-[(1~{R},3~{S})-1-(oxetan-3-yl)pyrrolidin-3-yl]purin-8-one
SMILES	c1cc2cc(c(cc2nc1)C)Nc3ncc4c(n3)n(c(=O)n4C)C5CCN(C5)C6COC6
Canonical_SMILES	Cc1cc2ncccc2cc1Nc1ncc2c(n1)n([C@H]1CCN(C1)C1COC1)c(=O)n2C
InChI	1/C23H25N7O2/c1-14-8-19-15(4-3-6-24-19)9-18(14)26-22-25-10-20-21(27-22)30(23(31)28(20)2)16-5-7-29(11-16)17-12-32-13-17/h3-4,6,8-10,16-17H,5,7,11-13H2,1-2H3,(H,25,26,27)/f/h26H
InChI_3D	1S/C23H25N7O2/c1-14-8-19-15(4-3-6-24-19)9-18(14)26-22-25-10-20-21(27-22)30(23(31)28(20)2)16-5-7-29(11-16)17-12-32-13-17/h3-4,6,8-10,16-17H,5,7,11-13H2,1-2H3,(H,25,26,27)/t16-/m0/s1
AuxInfo	1/1/N:22,23,1,2,15,5,16,4,3,6,17,18,19,8,7,20,21,11,9,10,12,13,14,24,25,30,26,27,29,28,31,32/E:(12,13)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s2d3;s4;d4s7;d6;s3d8;s10;;;;s15;;;;s15s17;s18s19;s8;;d5s9;s6d13;d12s13;s10s14s23;s12s14s20;s16s17s21;s11s13;d14;s18s19;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s30;/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;-4.7049,.9775,0;-3.7019,-.0192,0;-4.1931,-3.3142,0;-4.7018,-.0224,0;-.8675,1.5063,0;-.401,-5.2357,0;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;-3.705,.9807,0;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;-5.2049,.976,0;-4.7065,1.4775,0;-3.2019,-.0176,0;-3.7003,-.5192,0;-4.2449,-3.8115,0;-5.2018,-.024,0;-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;-1.2987,-.2519,0;
Duplicates	CHEMBL5197250_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197250_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197250_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197250_p0.sdf