CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100779 (822)

Formula C₂₃H₂₇N₇O₅S

MW 513.57

InChIKey UIVOBRCKHLHLLQ-FUODBGTENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.98

logP 4.0069

PSA 162.78

MR 135.963

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.43961

PM7_Total_Energy_ev -6143.32458

PM7_Electronic_Energy_ev -55751.7903

PM7_Dipole_Debye 12.43475

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.483

PM7_LUMO_Energy_ev -0.902

PM7_COSMO_Area_square_ang 505.65

PM7_COSMO_Volue_cubic_ang 575.53

PM7_Electron_Affinity_ev 0.902

PM7_Ionization_Energy_ev 8.483

PM7_Energy_Gap_ev 7.581

PM7_Global_Hardness_ev 3.7905

PM7_Global_Softness_ev 0.2638174383326738

PM7_Chemical_Potential_ev -4.6925

PM7_Electronigativity_ev 4.6925

PM7_Back_Donation_Energy_ev -0.947625

PM7_Electrophilicity_ev 2.9045714615486085

OPENEYE_Name ethyl 2-[[6-[(3,4-dimethoxyphenyl)methylamino]-7-ethyl-purin-2-yl]amino]-4-methoxy-thiazole-5-carboxylate

SMILES c1cc(c(cc1CNc2c3c(ncn3CC)nc(n2)Nc4nc(c(s4)C(=O)OCC)OC)OC)OC

Canonical_SMILES CCOC(=O)c1sc(nc1OC)Nc1nc(NCc2ccc(c(c2)OC)OC)c2c(n1)ncn2CC

InChI 1/C23H27N7O5S/c1-6-30-12-25-19-16(30)18(24-11-13-8-9-14(32-3)15(10-13)33-4)26-22(27-19)29-23-28-20(34-5)17(36-23)21(31)35-7-2/h8-10,12H,6-7,11H2,1-5H3,(H2,24,26,27,28,29)/f/h24,29H

InChI_3D 1S/C23H27N7O5S/c1-6-30-12-25-19-16(30)18(24-11-13-8-9-14(32-3)15(10-13)33-4)26-22(27-19)29-23-28-20(34-5)17(36-23)21(31)35-7-2/h8-10,12H,6-7,11H2,1-5H3,(H2,24,26,27,28,29)

AuxInfo 1/1/N:16,17,18,19,20,22,23,1,2,3,21,4,5,7,8,6,9,11,10,12,15,13,14,29,24,26,25,27,30,28,31,32,33,34,35,36/F:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;s2;s3d7;;d6;s6;d9;;;s9;;;;;;s5;s16;s17;d4s10;s10d13;d11s13;s12d14;s4s6s22;s11s21;s13s14;d15;s7s18;s8s19;s12s20;s15s23;s9s14;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s29;s30;/rC:-1.7335,3,0;-2.5974,3.5038,0;-2.6033,1.4987,0;2.4178,-1.0115,0;-1.7321,2,0;.868,-.5079,0;-3.4686,3.0025,0;-3.476,1.9974,0;-2.2282,-4.5566,0;.868,-1.515,0;;-1.2282,-4.5565,0;-.868,-1.5137,0;-1.7319,-3.0149,0;-2.8135,-5.3674,0;3.0859,.4451,0;-4.9788,-6.8877,0;-4.328,4.5063,0;-5.2081,1.9999,0;.3551,-5.2588,0;-.866,1.5,0;2.1349,.7541,0;-4.3936,-6.0769,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;-.9213,-3.6033,0;1.8258,-.1969,0;0,1,0;-1.7333,-2.0149,0;-2.4039,-6.2797,0;-4.3324,3.5063,0;-4.3428,1.4986,0;-.6393,-5.3647,0;-3.8083,-5.266,0;-2.5431,-3.6072,0;-1.3001,3.2494,0;-2.5959,4.0038,0;-2.6026,.9987,0;2.9178,-1.0115,0;3.2404,.9206,0;2.9314,-.0304,0;3.5614,.2906,0;-5.3843,-6.5951,0;-4.5734,-7.1803,0;-5.2715,-7.2931,0;-3.828,4.5041,0;-4.828,4.5085,0;-4.3258,5.0063,0;-5.4587,1.5672,0;-4.9574,2.4325,0;-5.6407,2.2505,0;.3022,-4.7616,0;.4081,-5.756,0;.8523,-5.2058,0;-.616,1.933,0;-1.116,1.067,0;1.6593,.9087,0;2.2894,1.2297,0;-3.9881,-6.3695,0;-4.799,-5.7842,0;.433,1.25,0;-2.1667,-1.7655,0;

Duplicates CHEMBL100779

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100779.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100779.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100779.sdf

Formula	C₂₃H₂₇N₇O₅S
MW	513.57
InChIKey	UIVOBRCKHLHLLQ-FUODBGTENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.98
logP	4.0069
PSA	162.78
MR	135.963
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.43961
PM7_Total_Energy_ev	-6143.32458
PM7_Electronic_Energy_ev	-55751.7903
PM7_Dipole_Debye	12.43475
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.483
PM7_LUMO_Energy_ev	-0.902
PM7_COSMO_Area_square_ang	505.65
PM7_COSMO_Volue_cubic_ang	575.53
PM7_Electron_Affinity_ev	0.902
PM7_Ionization_Energy_ev	8.483
PM7_Energy_Gap_ev	7.581
PM7_Global_Hardness_ev	3.7905
PM7_Global_Softness_ev	0.2638174383326738
PM7_Chemical_Potential_ev	-4.6925
PM7_Electronigativity_ev	4.6925
PM7_Back_Donation_Energy_ev	-0.947625
PM7_Electrophilicity_ev	2.9045714615486085
OPENEYE_Name	ethyl 2-[[6-[(3,4-dimethoxyphenyl)methylamino]-7-ethyl-purin-2-yl]amino]-4-methoxy-thiazole-5-carboxylate
SMILES	c1cc(c(cc1CNc2c3c(ncn3CC)nc(n2)Nc4nc(c(s4)C(=O)OCC)OC)OC)OC
Canonical_SMILES	CCOC(=O)c1sc(nc1OC)Nc1nc(NCc2ccc(c(c2)OC)OC)c2c(n1)ncn2CC
InChI	1/C23H27N7O5S/c1-6-30-12-25-19-16(30)18(24-11-13-8-9-14(32-3)15(10-13)33-4)26-22(27-19)29-23-28-20(34-5)17(36-23)21(31)35-7-2/h8-10,12H,6-7,11H2,1-5H3,(H2,24,26,27,28,29)/f/h24,29H
InChI_3D	1S/C23H27N7O5S/c1-6-30-12-25-19-16(30)18(24-11-13-8-9-14(32-3)15(10-13)33-4)26-22(27-19)29-23-28-20(34-5)17(36-23)21(31)35-7-2/h8-10,12H,6-7,11H2,1-5H3,(H2,24,26,27,28,29)
AuxInfo	1/1/N:16,17,18,19,20,22,23,1,2,3,21,4,5,7,8,6,9,11,10,12,15,13,14,29,24,26,25,27,30,28,31,32,33,34,35,36/F:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;s2;s3d7;;d6;s6;d9;;;s9;;;;;;s5;s16;s17;d4s10;s10d13;d11s13;s12d14;s4s6s22;s11s21;s13s14;d15;s7s18;s8s19;s12s20;s15s23;s9s14;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s29;s30;/rC:-1.7335,3,0;-2.5974,3.5038,0;-2.6033,1.4987,0;2.4178,-1.0115,0;-1.7321,2,0;.868,-.5079,0;-3.4686,3.0025,0;-3.476,1.9974,0;-2.2282,-4.5566,0;.868,-1.515,0;;-1.2282,-4.5565,0;-.868,-1.5137,0;-1.7319,-3.0149,0;-2.8135,-5.3674,0;3.0859,.4451,0;-4.9788,-6.8877,0;-4.328,4.5063,0;-5.2081,1.9999,0;.3551,-5.2588,0;-.866,1.5,0;2.1349,.7541,0;-4.3936,-6.0769,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;-.9213,-3.6033,0;1.8258,-.1969,0;0,1,0;-1.7333,-2.0149,0;-2.4039,-6.2797,0;-4.3324,3.5063,0;-4.3428,1.4986,0;-.6393,-5.3647,0;-3.8083,-5.266,0;-2.5431,-3.6072,0;-1.3001,3.2494,0;-2.5959,4.0038,0;-2.6026,.9987,0;2.9178,-1.0115,0;3.2404,.9206,0;2.9314,-.0304,0;3.5614,.2906,0;-5.3843,-6.5951,0;-4.5734,-7.1803,0;-5.2715,-7.2931,0;-3.828,4.5041,0;-4.828,4.5085,0;-4.3258,5.0063,0;-5.4587,1.5672,0;-4.9574,2.4325,0;-5.6407,2.2505,0;.3022,-4.7616,0;.4081,-5.756,0;.8523,-5.2058,0;-.616,1.933,0;-1.116,1.067,0;1.6593,.9087,0;2.2894,1.2297,0;-3.9881,-6.3695,0;-4.799,-5.7842,0;.433,1.25,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL100779
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100779.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100779.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100779.sdf