CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106480 (6833)

Formula C₂₁H₂₇N₅O₃

MW 397.48

InChIKey GYEWFSWZUVZOMC-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 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 2.5809

PSA 94.08

MR 114.583

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.48289

PM7_Total_Energy_ev -4761.12889

PM7_Electronic_Energy_ev -42901.88196

PM7_Dipole_Debye 4.79628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.312

PM7_LUMO_Energy_ev -0.234

PM7_COSMO_Area_square_ang 393.85

PM7_COSMO_Volue_cubic_ang 482.03

PM7_Electron_Affinity_ev 0.234

PM7_Ionization_Energy_ev 8.312

PM7_Energy_Gap_ev 8.078

PM7_Global_Hardness_ev 4.039

PM7_Global_Softness_ev 0.24758603614756128

PM7_Chemical_Potential_ev -4.273

PM7_Electronigativity_ev 4.273

PM7_Back_Donation_Energy_ev -1.00975

PM7_Electrophilicity_ev 2.260278410497648

OPENEYE_Name 8-(cyclopentylamino)-1,3-diethyl-7-[(4-hydroxyphenyl)methyl]purine-2,6-dione

SMILES c1cc(ccc1Cn2c3c(nc2NC4CCCC4)n(c(=O)n(c3=O)CC)CC)O

Canonical_SMILES CCn1c(=O)c2n(Cc3ccc(cc3)O)c(nc2n(c1=O)CC)NC1CCCC1

InChI 1/C21H27N5O3/c1-3-24-18-17(19(28)25(4-2)21(24)29)26(13-14-9-11-16(27)12-10-14)20(23-18)22-15-7-5-6-8-15/h9-12,15,27H,3-8,13H2,1-2H3,(H,22,23)/f/h22H

InChI_3D 1S/C21H27N5O3/c1-3-24-18-17(19(28)25(4-2)21(24)29)26(13-14-9-11-16(27)12-10-14)20(23-18)22-15-7-5-6-8-15/h9-12,15,27H,3-8,13H2,1-2H3,(H,22,23)

AuxInfo 1/1/N:17,18,20,21,12,13,14,15,1,2,3,4,19,5,16,6,7,8,10,9,11,26,22,24,25,23,29,27,28/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s7;;;s12;s12;s13;s14s15;;;s5;s17;s18;s8d9;s7s9s19;s8s11s20;s10s11s21;s9s16;d10;d11;s6;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s26;s29;/rC:1.7726,2.4464,0;3.4227,1.9102,0;2.0833,3.4024,0;3.7333,2.8662,0;2.4439,1.7052,0;3.0652,3.6172,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;3.4839,-3.9277,0;4.4633,-4.1375,0;3.3785,-2.9319,0;4.9652,-3.2675,0;4.2929,-2.5269,0;-.0011,-4.0116,0;-1.238,.8571,0;2.1349,.7541,0;-.0006,-3.0116,0;-1.7355,-.0104,0;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;3.3743,4.5682,0;1.2837,2.3418,0;3.7567,1.5382,0;1.7476,3.773,0;4.2227,2.9687,0;3.4312,-4.4249,0;2.9839,-3.9277,0;4.92,-4.3411,0;4.3083,-4.6129,0;2.8894,-3.0357,0;3.2245,-2.4562,0;5.2987,-2.895,0;5.3702,-3.5608,0;4.6968,-2.2322,0;-.5011,-4.0113,0;.4989,-4.0119,0;-.0014,-4.5116,0;-1.6717,1.1058,0;-.8043,.6083,0;-.9893,1.2908,0;2.6104,.5996,0;1.6593,.9087,0;-.5006,-3.0113,0;.4994,-3.0119,0;-2.1692,.2383,0;-1.9842,-.4442,0;3.6678,-.5784,0;3.0397,4.9398,0;

Duplicates CHEMBL106480

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106480.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106480.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106480.sdf

Formula	C₂₁H₂₇N₅O₃
MW	397.48
InChIKey	GYEWFSWZUVZOMC-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	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	2.5809
PSA	94.08
MR	114.583
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.48289
PM7_Total_Energy_ev	-4761.12889
PM7_Electronic_Energy_ev	-42901.88196
PM7_Dipole_Debye	4.79628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.312
PM7_LUMO_Energy_ev	-0.234
PM7_COSMO_Area_square_ang	393.85
PM7_COSMO_Volue_cubic_ang	482.03
PM7_Electron_Affinity_ev	0.234
PM7_Ionization_Energy_ev	8.312
PM7_Energy_Gap_ev	8.078
PM7_Global_Hardness_ev	4.039
PM7_Global_Softness_ev	0.24758603614756128
PM7_Chemical_Potential_ev	-4.273
PM7_Electronigativity_ev	4.273
PM7_Back_Donation_Energy_ev	-1.00975
PM7_Electrophilicity_ev	2.260278410497648
OPENEYE_Name	8-(cyclopentylamino)-1,3-diethyl-7-[(4-hydroxyphenyl)methyl]purine-2,6-dione
SMILES	c1cc(ccc1Cn2c3c(nc2NC4CCCC4)n(c(=O)n(c3=O)CC)CC)O
Canonical_SMILES	CCn1c(=O)c2n(Cc3ccc(cc3)O)c(nc2n(c1=O)CC)NC1CCCC1
InChI	1/C21H27N5O3/c1-3-24-18-17(19(28)25(4-2)21(24)29)26(13-14-9-11-16(27)12-10-14)20(23-18)22-15-7-5-6-8-15/h9-12,15,27H,3-8,13H2,1-2H3,(H,22,23)/f/h22H
InChI_3D	1S/C21H27N5O3/c1-3-24-18-17(19(28)25(4-2)21(24)29)26(13-14-9-11-16(27)12-10-14)20(23-18)22-15-7-5-6-8-15/h9-12,15,27H,3-8,13H2,1-2H3,(H,22,23)
AuxInfo	1/1/N:17,18,20,21,12,13,14,15,1,2,3,4,19,5,16,6,7,8,10,9,11,26,22,24,25,23,29,27,28/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s7;;;s12;s12;s13;s14s15;;;s5;s17;s18;s8d9;s7s9s19;s8s11s20;s10s11s21;s9s16;d10;d11;s6;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s26;s29;/rC:1.7726,2.4464,0;3.4227,1.9102,0;2.0833,3.4024,0;3.7333,2.8662,0;2.4439,1.7052,0;3.0652,3.6172,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;3.4839,-3.9277,0;4.4633,-4.1375,0;3.3785,-2.9319,0;4.9652,-3.2675,0;4.2929,-2.5269,0;-.0011,-4.0116,0;-1.238,.8571,0;2.1349,.7541,0;-.0006,-3.0116,0;-1.7355,-.0104,0;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;3.3743,4.5682,0;1.2837,2.3418,0;3.7567,1.5382,0;1.7476,3.773,0;4.2227,2.9687,0;3.4312,-4.4249,0;2.9839,-3.9277,0;4.92,-4.3411,0;4.3083,-4.6129,0;2.8894,-3.0357,0;3.2245,-2.4562,0;5.2987,-2.895,0;5.3702,-3.5608,0;4.6968,-2.2322,0;-.5011,-4.0113,0;.4989,-4.0119,0;-.0014,-4.5116,0;-1.6717,1.1058,0;-.8043,.6083,0;-.9893,1.2908,0;2.6104,.5996,0;1.6593,.9087,0;-.5006,-3.0113,0;.4994,-3.0119,0;-2.1692,.2383,0;-1.9842,-.4442,0;3.6678,-.5784,0;3.0397,4.9398,0;
Duplicates	CHEMBL106480
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106480.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106480.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106480.sdf