CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107028 (7459)

Formula C₂₂H₂₃N₅O₃

MW 405.46

InChIKey BKZMDPHYQKUSCR-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

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 2.09

logP 1.7005

PSA 94.08

MR 116.288

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.69736

PM7_Total_Energy_ev -4828.53745

PM7_Electronic_Energy_ev -43111.04525

PM7_Dipole_Debye 6.07804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.29

PM7_LUMO_Energy_ev -0.153

PM7_COSMO_Area_square_ang 394.54

PM7_COSMO_Volue_cubic_ang 484.29

PM7_Electron_Affinity_ev 0.153

PM7_Ionization_Energy_ev 8.29

PM7_Energy_Gap_ev 8.137

PM7_Global_Hardness_ev 4.0685

PM7_Global_Softness_ev 0.24579083200196633

PM7_Chemical_Potential_ev -4.2215

PM7_Electronigativity_ev 4.2215

PM7_Back_Donation_Energy_ev -1.017125

PM7_Electrophilicity_ev 2.190126858793167

OPENEYE_Name 7-benzyl-8-[[(1~{S})-2-hydroxy-1-phenyl-ethyl]amino]-1,3-dimethyl-purine-2,6-dione

SMILES c1ccc(cc1)Cn2c3c(nc2NC(c4ccccc4)CO)n(c(=O)n(c3=O)C)C

Canonical_SMILES OC[C@H](c1ccccc1)Nc1nc2c(n1Cc1ccccc1)c(=O)n(c(=O)n2C)C

InChI 1/C22H23N5O3/c1-25-19-18(20(29)26(2)22(25)30)27(13-15-9-5-3-6-10-15)21(24-19)23-17(14-28)16-11-7-4-8-12-16/h3-12,17,28H,13-14H2,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H23N5O3/c1-25-19-18(20(29)26(2)22(25)30)27(13-15-9-5-3-6-10-15)21(24-19)23-17(14-28)16-11-7-4-8-12-16/h3-12,17,28H,13-14H2,1-2H3,(H,23,24)/t17-/m1/s1

AuxInfo 1/1/N:18,19,1,2,3,4,5,6,7,8,9,10,20,21,11,12,22,13,14,16,15,17,27,23,25,26,24,30,28,29/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;;s13;;;;s11;;s12s21;s14d15;s13s15s20;s14s17s18;s16s17s19;s15s22;d16;d17;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s27;s30;/rC:3.0652,3.6172,0;7.9243,.003,0;3.7365,2.8759,0;2.0864,3.4121,0;7.0597,.5055,0;7.9273,-.997,0;3.4258,1.9199,0;1.7758,2.4561,0;6.1892,.0028,0;7.0568,-1.4997,0;2.4439,1.7052,0;6.1833,-1.0023,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;-.0006,-3.0116,0;-1.7355,-.0104,0;2.1349,.7541,0;3.8019,-2.3774,0;4.6679,-1.8774,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;4.1678,-1.0114,0;0,1,0;-1.7333,-2.0149,0;2.9359,-2.8775,0;3.2197,4.0927,0;8.3573,.253,0;4.2254,2.9806,0;1.7524,3.7842,0;7.0604,1.0055,0;8.3607,-1.2464,0;3.7615,1.5493,0;1.2864,2.3536,0;5.7569,.2541,0;7.0583,-1.9997,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;2.6104,.5996,0;1.6593,.9087,0;4.0519,-2.8104,0;3.5518,-1.9444,0;4.9179,-2.3104,0;4.4178,-.5784,0;2.9359,-3.3775,0;

Duplicates CHEMBL107028;CHEMBL421221

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107028.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107028.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107028.sdf

Formula	C₂₂H₂₃N₅O₃
MW	405.46
InChIKey	BKZMDPHYQKUSCR-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
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	2.09
logP	1.7005
PSA	94.08
MR	116.288
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.69736
PM7_Total_Energy_ev	-4828.53745
PM7_Electronic_Energy_ev	-43111.04525
PM7_Dipole_Debye	6.07804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.29
PM7_LUMO_Energy_ev	-0.153
PM7_COSMO_Area_square_ang	394.54
PM7_COSMO_Volue_cubic_ang	484.29
PM7_Electron_Affinity_ev	0.153
PM7_Ionization_Energy_ev	8.29
PM7_Energy_Gap_ev	8.137
PM7_Global_Hardness_ev	4.0685
PM7_Global_Softness_ev	0.24579083200196633
PM7_Chemical_Potential_ev	-4.2215
PM7_Electronigativity_ev	4.2215
PM7_Back_Donation_Energy_ev	-1.017125
PM7_Electrophilicity_ev	2.190126858793167
OPENEYE_Name	7-benzyl-8-[[(1~{S})-2-hydroxy-1-phenyl-ethyl]amino]-1,3-dimethyl-purine-2,6-dione
SMILES	c1ccc(cc1)Cn2c3c(nc2NC(c4ccccc4)CO)n(c(=O)n(c3=O)C)C
Canonical_SMILES	OC[C@H](c1ccccc1)Nc1nc2c(n1Cc1ccccc1)c(=O)n(c(=O)n2C)C
InChI	1/C22H23N5O3/c1-25-19-18(20(29)26(2)22(25)30)27(13-15-9-5-3-6-10-15)21(24-19)23-17(14-28)16-11-7-4-8-12-16/h3-12,17,28H,13-14H2,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H23N5O3/c1-25-19-18(20(29)26(2)22(25)30)27(13-15-9-5-3-6-10-15)21(24-19)23-17(14-28)16-11-7-4-8-12-16/h3-12,17,28H,13-14H2,1-2H3,(H,23,24)/t17-/m1/s1
AuxInfo	1/1/N:18,19,1,2,3,4,5,6,7,8,9,10,20,21,11,12,22,13,14,16,15,17,27,23,25,26,24,30,28,29/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;;s13;;;;s11;;s12s21;s14d15;s13s15s20;s14s17s18;s16s17s19;s15s22;d16;d17;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s27;s30;/rC:3.0652,3.6172,0;7.9243,.003,0;3.7365,2.8759,0;2.0864,3.4121,0;7.0597,.5055,0;7.9273,-.997,0;3.4258,1.9199,0;1.7758,2.4561,0;6.1892,.0028,0;7.0568,-1.4997,0;2.4439,1.7052,0;6.1833,-1.0023,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;-.0006,-3.0116,0;-1.7355,-.0104,0;2.1349,.7541,0;3.8019,-2.3774,0;4.6679,-1.8774,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;4.1678,-1.0114,0;0,1,0;-1.7333,-2.0149,0;2.9359,-2.8775,0;3.2197,4.0927,0;8.3573,.253,0;4.2254,2.9806,0;1.7524,3.7842,0;7.0604,1.0055,0;8.3607,-1.2464,0;3.7615,1.5493,0;1.2864,2.3536,0;5.7569,.2541,0;7.0583,-1.9997,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;2.6104,.5996,0;1.6593,.9087,0;4.0519,-2.8104,0;3.5518,-1.9444,0;4.9179,-2.3104,0;4.4178,-.5784,0;2.9359,-3.3775,0;
Duplicates	CHEMBL107028;CHEMBL421221
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107028.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107028.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107028.sdf