CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102033 (2194)

Formula C₂₂H₂₅N₇O₄S₂

MW 515.6

InChIKey BKICPQNUUUABHX-ZNVTXRBFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.16

logP 4.7738

PSA 177.61

MR 134.547

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.86474

PM7_Total_Energy_ev -5876.1832

PM7_Electronic_Energy_ev -51480.03823

PM7_Dipole_Debye 8.52067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.64

PM7_LUMO_Energy_ev -1.042

PM7_COSMO_Area_square_ang 499.79

PM7_COSMO_Volue_cubic_ang 570.21

PM7_Electron_Affinity_ev 1.042

PM7_Ionization_Energy_ev 8.64

PM7_Energy_Gap_ev 7.598

PM7_Global_Hardness_ev 3.799

PM7_Global_Softness_ev 0.26322716504343247

PM7_Chemical_Potential_ev -4.841

PM7_Electronigativity_ev 4.841

PM7_Back_Donation_Energy_ev -0.94975

PM7_Electrophilicity_ev 3.084401289813109

OPENEYE_Name ethyl 2-[[7-ethyl-6-[(4-methylsulfonylphenyl)methylamino]purin-2-yl]amino]-4-methyl-thiazole-5-carboxylate

SMILES c1cc(ccc1CNc2c3c(ncn3CC)nc(n2)Nc4nc(c(s4)C(=O)OCC)C)S(=O)(=O)C

Canonical_SMILES CCOC(=O)c1sc(nc1C)Nc1nc(NCc2ccc(cc2)S(=O)(=O)C)c2c(n1)ncn2CC

InChI 1/C22H25N7O4S2/c1-5-29-12-24-19-16(29)18(23-11-14-7-9-15(10-8-14)35(4,31)32)26-21(27-19)28-22-25-13(3)17(34-22)20(30)33-6-2/h7-10,12H,5-6,11H2,1-4H3,(H2,23,25,26,27,28)/f/h23,28H

InChI_3D 1S/C22H25N7O4S2/c1-5-29-12-24-19-16(29)18(23-11-14-7-9-15(10-8-14)35(4,31)32)26-21(27-19)28-22-25-13(3)17(34-22)20(30)33-6-2/h7-10,12H,5-6,11H2,1-4H3,(H2,23,25,26,27,28)

AuxInfo 1/1/N:17,18,16,19,21,22,1,2,3,4,20,5,10,6,8,7,9,12,11,15,13,14,28,23,24,26,25,29,27,30,31,32,33,34,35/E:(7,8)(9,10)(31,32)/F:m/E:m/CRV:35.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;;d9;d7;s7;;;s9;s10;;;;s6;s17;s18;d5s11;s10d14;s11d13;d12s13;s5s7s21;s12s20;s13s14;d15;;;s15s22;s9s14;s8s19d31d32;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s28;s29;/rC:-2.5966,1.4975,0;-1.7291,3,0;-3.4672,2.0001,0;-2.5997,3.5026,0;2.4178,-1.0115,0;-1.7321,2,0;.868,-.5079,0;-3.4731,3.0052,0;-2.2282,-4.5566,0;-1.2282,-4.5565,0;.868,-1.515,0;;-.868,-1.5137,0;-1.7319,-3.0149,0;-2.8135,-5.3674,0;-.6393,-5.3647,0;3.0859,.4451,0;-4.9788,-6.8877,0;-5.2052,4.0052,0;-.866,1.5,0;2.1349,.7541,0;-4.3936,-6.0769,0;1.8258,-1.8263,0;-.9213,-3.6033,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;0,1,0;-1.7333,-2.0149,0;-2.4039,-6.2797,0;-4.8391,2.6392,0;-3.8391,4.3712,0;-3.8083,-5.266,0;-2.5431,-3.6072,0;-4.3391,3.5052,0;-2.5959,.9975,0;-1.2958,3.2494,0;-3.8995,1.7488,0;-2.5982,4.0026,0;2.9178,-1.0115,0;-1.0433,-5.6592,0;-.3448,-5.7688,0;-.2352,-5.0703,0;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;-5.4552,3.5722,0;-4.9552,4.4382,0;-5.6382,4.2552,0;-.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 CHEMBL102033

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102033.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102033.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102033.sdf

Formula	C₂₂H₂₅N₇O₄S₂
MW	515.6
InChIKey	BKICPQNUUUABHX-ZNVTXRBFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.16
logP	4.7738
PSA	177.61
MR	134.547
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.86474
PM7_Total_Energy_ev	-5876.1832
PM7_Electronic_Energy_ev	-51480.03823
PM7_Dipole_Debye	8.52067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.64
PM7_LUMO_Energy_ev	-1.042
PM7_COSMO_Area_square_ang	499.79
PM7_COSMO_Volue_cubic_ang	570.21
PM7_Electron_Affinity_ev	1.042
PM7_Ionization_Energy_ev	8.64
PM7_Energy_Gap_ev	7.598
PM7_Global_Hardness_ev	3.799
PM7_Global_Softness_ev	0.26322716504343247
PM7_Chemical_Potential_ev	-4.841
PM7_Electronigativity_ev	4.841
PM7_Back_Donation_Energy_ev	-0.94975
PM7_Electrophilicity_ev	3.084401289813109
OPENEYE_Name	ethyl 2-[[7-ethyl-6-[(4-methylsulfonylphenyl)methylamino]purin-2-yl]amino]-4-methyl-thiazole-5-carboxylate
SMILES	c1cc(ccc1CNc2c3c(ncn3CC)nc(n2)Nc4nc(c(s4)C(=O)OCC)C)S(=O)(=O)C
Canonical_SMILES	CCOC(=O)c1sc(nc1C)Nc1nc(NCc2ccc(cc2)S(=O)(=O)C)c2c(n1)ncn2CC
InChI	1/C22H25N7O4S2/c1-5-29-12-24-19-16(29)18(23-11-14-7-9-15(10-8-14)35(4,31)32)26-21(27-19)28-22-25-13(3)17(34-22)20(30)33-6-2/h7-10,12H,5-6,11H2,1-4H3,(H2,23,25,26,27,28)/f/h23,28H
InChI_3D	1S/C22H25N7O4S2/c1-5-29-12-24-19-16(29)18(23-11-14-7-9-15(10-8-14)35(4,31)32)26-21(27-19)28-22-25-13(3)17(34-22)20(30)33-6-2/h7-10,12H,5-6,11H2,1-4H3,(H2,23,25,26,27,28)
AuxInfo	1/1/N:17,18,16,19,21,22,1,2,3,4,20,5,10,6,8,7,9,12,11,15,13,14,28,23,24,26,25,29,27,30,31,32,33,34,35/E:(7,8)(9,10)(31,32)/F:m/E:m/CRV:35.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;;d9;d7;s7;;;s9;s10;;;;s6;s17;s18;d5s11;s10d14;s11d13;d12s13;s5s7s21;s12s20;s13s14;d15;;;s15s22;s9s14;s8s19d31d32;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s28;s29;/rC:-2.5966,1.4975,0;-1.7291,3,0;-3.4672,2.0001,0;-2.5997,3.5026,0;2.4178,-1.0115,0;-1.7321,2,0;.868,-.5079,0;-3.4731,3.0052,0;-2.2282,-4.5566,0;-1.2282,-4.5565,0;.868,-1.515,0;;-.868,-1.5137,0;-1.7319,-3.0149,0;-2.8135,-5.3674,0;-.6393,-5.3647,0;3.0859,.4451,0;-4.9788,-6.8877,0;-5.2052,4.0052,0;-.866,1.5,0;2.1349,.7541,0;-4.3936,-6.0769,0;1.8258,-1.8263,0;-.9213,-3.6033,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;0,1,0;-1.7333,-2.0149,0;-2.4039,-6.2797,0;-4.8391,2.6392,0;-3.8391,4.3712,0;-3.8083,-5.266,0;-2.5431,-3.6072,0;-4.3391,3.5052,0;-2.5959,.9975,0;-1.2958,3.2494,0;-3.8995,1.7488,0;-2.5982,4.0026,0;2.9178,-1.0115,0;-1.0433,-5.6592,0;-.3448,-5.7688,0;-.2352,-5.0703,0;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;-5.4552,3.5722,0;-4.9552,4.4382,0;-5.6382,4.2552,0;-.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	CHEMBL102033
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102033.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102033.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102033.sdf