CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106153 (6461)

Formula C₂₃H₃₁N₅O₃

MW 425.53

InChIKey GFSPCVMXCYDMNG-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 65

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 3.5

logP 3.2794

PSA 94.08

MR 124.356

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.86943

PM7_Total_Energy_ev -5061.32334

PM7_Electronic_Energy_ev -47583.23637

PM7_Dipole_Debye 6.49214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.3

PM7_LUMO_Energy_ev -0.066

PM7_COSMO_Area_square_ang 436.21

PM7_COSMO_Volue_cubic_ang 516.07

PM7_Electron_Affinity_ev 0.066

PM7_Ionization_Energy_ev 8.3

PM7_Energy_Gap_ev 8.234

PM7_Global_Hardness_ev 4.117

PM7_Global_Softness_ev 0.24289531212047608

PM7_Chemical_Potential_ev -4.183

PM7_Electronigativity_ev 4.183

PM7_Back_Donation_Energy_ev -1.02925

PM7_Electrophilicity_ev 2.1250290259897984

OPENEYE_Name 8-(cyclohexylamino)-1,3-diethyl-7-[(4-hydroxy-3-methyl-phenyl)methyl]purine-2,6-dione

SMILES c1cc(c(cc1Cn2c3c(nc2NC4CCCCC4)n(c(=O)n(c3=O)CC)CC)C)O

Canonical_SMILES CCn1c(=O)c2n(Cc3ccc(c(c3)C)O)c(nc2n(c1=O)CC)NC1CCCCC1

InChI 1/C23H31N5O3/c1-4-26-20-19(21(30)27(5-2)23(26)31)28(14-16-11-12-18(29)15(3)13-16)22(25-20)24-17-9-7-6-8-10-17/h11-13,17,29H,4-10,14H2,1-3H3,(H,24,25)/f/h24H

InChI_3D 1S/C23H31N5O3/c1-4-26-20-19(21(30)27(5-2)23(26)31)28(14-16-11-12-18(29)15(3)13-16)22(25-20)24-17-9-7-6-8-10-17/h11-13,17,29H,4-10,14H2,1-3H3,(H,24,25)

AuxInfo 1/1/N:19,20,18,22,23,12,13,14,15,16,1,2,3,21,5,4,17,6,7,8,10,9,11,28,24,26,27,25,31,29,30/E:(7,8)(9,10)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;d7;;s7;;;s12;s12;s13;s14;s15s16;s5;;;s4;s19;s20;s8d9;s7s9s21;s8s11s22;s10s11s23;s9s17;d10;d11;s6;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s28;s31;/rC:3.4227,1.9102,0;3.7333,2.8662,0;1.7726,2.4464,0;2.4439,1.7052,0;2.0833,3.4024,0;3.0652,3.6172,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;6.1834,-3.2107,0;6.0106,-2.2257,0;5.4205,-3.8573,0;5.0654,-1.8838,0;4.4753,-3.5154,0;4.2929,-2.5269,0;1.412,4.1436,0;-.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;3.7567,1.5382,0;4.2227,2.9687,0;1.2837,2.3418,0;6.4347,-3.643,0;6.6531,-3.0392,0;6.5106,-2.2257,0;6.0969,-1.7332,0;5.1718,-4.291,0;5.8048,-4.1772,0;5.3153,-1.4508,0;4.683,-1.5617,0;3.9753,-3.5184,0;4.3904,-4.0081,0;3.8237,-2.6998,0;1.7826,4.4793,0;1.0414,3.808,0;1.0763,4.5142,0;-.5011,-4.0113,0;.4989,-4.0119,0;-.0014,-4.5116,0;-1.6717,1.1058,0;-.8043,.6083,0;-.9893,1.2908,0;1.6593,.9087,0;2.6104,.5996,0;-.5006,-3.0113,0;.4994,-3.0119,0;-2.1692,.2383,0;-1.9842,-.4442,0;3.6678,-.5784,0;3.8633,4.6722,0;

Duplicates CHEMBL106153

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106153.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106153.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106153.sdf

Formula	C₂₃H₃₁N₅O₃
MW	425.53
InChIKey	GFSPCVMXCYDMNG-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	65
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	3.5
logP	3.2794
PSA	94.08
MR	124.356
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.86943
PM7_Total_Energy_ev	-5061.32334
PM7_Electronic_Energy_ev	-47583.23637
PM7_Dipole_Debye	6.49214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.3
PM7_LUMO_Energy_ev	-0.066
PM7_COSMO_Area_square_ang	436.21
PM7_COSMO_Volue_cubic_ang	516.07
PM7_Electron_Affinity_ev	0.066
PM7_Ionization_Energy_ev	8.3
PM7_Energy_Gap_ev	8.234
PM7_Global_Hardness_ev	4.117
PM7_Global_Softness_ev	0.24289531212047608
PM7_Chemical_Potential_ev	-4.183
PM7_Electronigativity_ev	4.183
PM7_Back_Donation_Energy_ev	-1.02925
PM7_Electrophilicity_ev	2.1250290259897984
OPENEYE_Name	8-(cyclohexylamino)-1,3-diethyl-7-[(4-hydroxy-3-methyl-phenyl)methyl]purine-2,6-dione
SMILES	c1cc(c(cc1Cn2c3c(nc2NC4CCCCC4)n(c(=O)n(c3=O)CC)CC)C)O
Canonical_SMILES	CCn1c(=O)c2n(Cc3ccc(c(c3)C)O)c(nc2n(c1=O)CC)NC1CCCCC1
InChI	1/C23H31N5O3/c1-4-26-20-19(21(30)27(5-2)23(26)31)28(14-16-11-12-18(29)15(3)13-16)22(25-20)24-17-9-7-6-8-10-17/h11-13,17,29H,4-10,14H2,1-3H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H31N5O3/c1-4-26-20-19(21(30)27(5-2)23(26)31)28(14-16-11-12-18(29)15(3)13-16)22(25-20)24-17-9-7-6-8-10-17/h11-13,17,29H,4-10,14H2,1-3H3,(H,24,25)
AuxInfo	1/1/N:19,20,18,22,23,12,13,14,15,16,1,2,3,21,5,4,17,6,7,8,10,9,11,28,24,26,27,25,31,29,30/E:(7,8)(9,10)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;d7;;s7;;;s12;s12;s13;s14;s15s16;s5;;;s4;s19;s20;s8d9;s7s9s21;s8s11s22;s10s11s23;s9s17;d10;d11;s6;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s28;s31;/rC:3.4227,1.9102,0;3.7333,2.8662,0;1.7726,2.4464,0;2.4439,1.7052,0;2.0833,3.4024,0;3.0652,3.6172,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;6.1834,-3.2107,0;6.0106,-2.2257,0;5.4205,-3.8573,0;5.0654,-1.8838,0;4.4753,-3.5154,0;4.2929,-2.5269,0;1.412,4.1436,0;-.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;3.7567,1.5382,0;4.2227,2.9687,0;1.2837,2.3418,0;6.4347,-3.643,0;6.6531,-3.0392,0;6.5106,-2.2257,0;6.0969,-1.7332,0;5.1718,-4.291,0;5.8048,-4.1772,0;5.3153,-1.4508,0;4.683,-1.5617,0;3.9753,-3.5184,0;4.3904,-4.0081,0;3.8237,-2.6998,0;1.7826,4.4793,0;1.0414,3.808,0;1.0763,4.5142,0;-.5011,-4.0113,0;.4989,-4.0119,0;-.0014,-4.5116,0;-1.6717,1.1058,0;-.8043,.6083,0;-.9893,1.2908,0;1.6593,.9087,0;2.6104,.5996,0;-.5006,-3.0113,0;.4994,-3.0119,0;-2.1692,.2383,0;-1.9842,-.4442,0;3.6678,-.5784,0;3.8633,4.6722,0;
Duplicates	CHEMBL106153
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106153.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106153.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106153.sdf