CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107153 (7609)

Formula C₂₁H₂₇N₅O₃

MW 397.48

InChIKey YGXUZGHWFUEEPK-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 2

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 2.29

logP 1.6621

PSA 94.08

MR 113.76

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.14704

PM7_Total_Energy_ev -4761.04943

PM7_Electronic_Energy_ev -42641.61179

PM7_Dipole_Debye 7.22539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.232

PM7_LUMO_Energy_ev -0.062

PM7_COSMO_Area_square_ang 393.52

PM7_COSMO_Volue_cubic_ang 474.68

PM7_Electron_Affinity_ev 0.062

PM7_Ionization_Energy_ev 8.232

PM7_Energy_Gap_ev 8.17

PM7_Global_Hardness_ev 4.085

PM7_Global_Softness_ev 0.24479804161566707

PM7_Chemical_Potential_ev -4.147

PM7_Electronigativity_ev 4.147

PM7_Back_Donation_Energy_ev -1.02125

PM7_Electrophilicity_ev 2.1049705018359854

OPENEYE_Name 7-benzyl-8-[(1-hydroxycyclohexyl)methylamino]-1,3-dimethyl-purine-2,6-dione

SMILES c1ccc(cc1)Cn2c3c(nc2NCC4(CCCCC4)O)n(c(=O)n(c3=O)C)C

Canonical_SMILES Cn1c(=O)n(C)c(=O)c2c1nc(n2Cc1ccccc1)NCC1(O)CCCCC1

InChI 1/C21H27N5O3/c1-24-17-16(18(27)25(2)20(24)28)26(13-15-9-5-3-6-10-15)19(23-17)22-14-21(29)11-7-4-8-12-21/h3,5-6,9-10,29H,4,7-8,11-14H2,1-2H3,(H,22,23)/f/h22H

InChI_3D 1S/C21H27N5O3/c1-24-17-16(18(27)25(2)20(24)28)26(13-15-9-5-3-6-10-15)19(23-17)22-14-21(29)11-7-4-8-12-21/h3,5-6,9-10,29H,4,7-8,11-14H2,1-2H3,(H,22,23)

AuxInfo 1/1/N:18,19,1,12,2,3,13,14,4,5,15,16,20,21,6,7,8,10,9,11,17,26,22,24,25,23,27,28,29/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7;;;s12;s12;s13;s14;s15s16;;;s6;s17;s8d9;s7s9s20;s8s11s18;s10s11s19;s9s21;d10;d11;s17;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s26;s29;/rC:3.0652,3.6172,0;3.7365,2.8759,0;2.0864,3.4121,0;3.4258,1.9199,0;1.7758,2.4561,0;2.4439,1.7052,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;6.6835,-4.0767,0;6.5107,-3.0917,0;5.9206,-4.7233,0;5.5654,-2.7498,0;4.9753,-4.3814,0;4.7929,-3.3929,0;-.0006,-3.0116,0;-1.7355,-.0104,0;2.1349,.7541,0;3.9179,-1.8774,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;3.4178,-1.0114,0;0,1,0;-1.7333,-2.0149,0;3.1509,-3.998,0;3.2197,4.0927,0;4.2254,2.9806,0;1.7524,3.7842,0;3.7615,1.5493,0;1.2864,2.3536,0;6.9348,-4.509,0;7.1532,-3.9052,0;7.0107,-3.0917,0;6.597,-2.5992,0;5.6719,-5.157,0;6.3049,-5.0432,0;5.8154,-2.3168,0;5.183,-2.4277,0;4.4753,-4.3844,0;4.8905,-4.8741,0;-.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;4.3508,-1.6274,0;3.4849,-2.1275,0;3.6678,-.5784,0;2.7666,-3.6782,0;

Duplicates CHEMBL107153

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107153.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107153.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107153.sdf

Formula	C₂₁H₂₇N₅O₃
MW	397.48
InChIKey	YGXUZGHWFUEEPK-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	2
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	2.29
logP	1.6621
PSA	94.08
MR	113.76
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.14704
PM7_Total_Energy_ev	-4761.04943
PM7_Electronic_Energy_ev	-42641.61179
PM7_Dipole_Debye	7.22539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.232
PM7_LUMO_Energy_ev	-0.062
PM7_COSMO_Area_square_ang	393.52
PM7_COSMO_Volue_cubic_ang	474.68
PM7_Electron_Affinity_ev	0.062
PM7_Ionization_Energy_ev	8.232
PM7_Energy_Gap_ev	8.17
PM7_Global_Hardness_ev	4.085
PM7_Global_Softness_ev	0.24479804161566707
PM7_Chemical_Potential_ev	-4.147
PM7_Electronigativity_ev	4.147
PM7_Back_Donation_Energy_ev	-1.02125
PM7_Electrophilicity_ev	2.1049705018359854
OPENEYE_Name	7-benzyl-8-[(1-hydroxycyclohexyl)methylamino]-1,3-dimethyl-purine-2,6-dione
SMILES	c1ccc(cc1)Cn2c3c(nc2NCC4(CCCCC4)O)n(c(=O)n(c3=O)C)C
Canonical_SMILES	Cn1c(=O)n(C)c(=O)c2c1nc(n2Cc1ccccc1)NCC1(O)CCCCC1
InChI	1/C21H27N5O3/c1-24-17-16(18(27)25(2)20(24)28)26(13-15-9-5-3-6-10-15)19(23-17)22-14-21(29)11-7-4-8-12-21/h3,5-6,9-10,29H,4,7-8,11-14H2,1-2H3,(H,22,23)/f/h22H
InChI_3D	1S/C21H27N5O3/c1-24-17-16(18(27)25(2)20(24)28)26(13-15-9-5-3-6-10-15)19(23-17)22-14-21(29)11-7-4-8-12-21/h3,5-6,9-10,29H,4,7-8,11-14H2,1-2H3,(H,22,23)
AuxInfo	1/1/N:18,19,1,12,2,3,13,14,4,5,15,16,20,21,6,7,8,10,9,11,17,26,22,24,25,23,27,28,29/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7;;;s12;s12;s13;s14;s15s16;;;s6;s17;s8d9;s7s9s20;s8s11s18;s10s11s19;s9s21;d10;d11;s17;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s26;s29;/rC:3.0652,3.6172,0;3.7365,2.8759,0;2.0864,3.4121,0;3.4258,1.9199,0;1.7758,2.4561,0;2.4439,1.7052,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;6.6835,-4.0767,0;6.5107,-3.0917,0;5.9206,-4.7233,0;5.5654,-2.7498,0;4.9753,-4.3814,0;4.7929,-3.3929,0;-.0006,-3.0116,0;-1.7355,-.0104,0;2.1349,.7541,0;3.9179,-1.8774,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;3.4178,-1.0114,0;0,1,0;-1.7333,-2.0149,0;3.1509,-3.998,0;3.2197,4.0927,0;4.2254,2.9806,0;1.7524,3.7842,0;3.7615,1.5493,0;1.2864,2.3536,0;6.9348,-4.509,0;7.1532,-3.9052,0;7.0107,-3.0917,0;6.597,-2.5992,0;5.6719,-5.157,0;6.3049,-5.0432,0;5.8154,-2.3168,0;5.183,-2.4277,0;4.4753,-4.3844,0;4.8905,-4.8741,0;-.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;4.3508,-1.6274,0;3.4849,-2.1275,0;3.6678,-.5784,0;2.7666,-3.6782,0;
Duplicates	CHEMBL107153
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107153.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107153.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107153.sdf