CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101204 (1283)

Formula C₂₀H₂₃N₇O₂S

MW 425.51

InChIKey OWABVZSQEMGFJD-MRPQGQGYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 4.13

PSA 127.25

MR 118.35

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.46979

PM7_Total_Energy_ev -4835.02326

PM7_Electronic_Energy_ev -41314.42922

PM7_Dipole_Debye 7.99113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.256

PM7_LUMO_Energy_ev -0.508

PM7_COSMO_Area_square_ang 433.97

PM7_COSMO_Volue_cubic_ang 487.45

PM7_Electron_Affinity_ev 0.508

PM7_Ionization_Energy_ev 8.256

PM7_Energy_Gap_ev 7.748

PM7_Global_Hardness_ev 3.874

PM7_Global_Softness_ev 0.2581311306143521

PM7_Chemical_Potential_ev -4.382

PM7_Electronigativity_ev 4.382

PM7_Back_Donation_Energy_ev -0.9685

PM7_Electrophilicity_ev 2.478307176045431

OPENEYE_Name ~{N}6-[(3,4-dimethoxyphenyl)methyl]-7-ethyl-~{N}2-(4-methylthiazol-2-yl)purine-2,6-diamine

SMILES c1cc(c(cc1CNc2c3c(ncn3CC)nc(n2)Nc4nc(cs4)C)OC)OC

Canonical_SMILES COc1cc(CNc2nc(Nc3scc(n3)C)nc3c2n(CC)cn3)ccc1OC

InChI 1/C20H23N7O2S/c1-5-27-11-22-18-16(27)17(24-19(25-18)26-20-23-12(2)10-30-20)21-9-13-6-7-14(28-3)15(8-13)29-4/h6-8,10-11H,5,9H2,1-4H3,(H2,21,23,24,25,26)/f/h21,26H

InChI_3D 1S/C20H23N7O2S/c1-5-27-11-22-18-16(27)17(24-19(25-18)26-20-23-12(2)10-30-20)21-9-13-6-7-14(28-3)15(8-13)29-4/h6-8,10-11H,5,9H2,1-4H3,(H2,21,23,24,25,26)

AuxInfo 1/1/N:16,15,17,18,20,1,2,3,19,4,5,10,6,8,9,7,12,11,13,14,26,21,22,24,23,27,25,28,29,30/F:m/rA:53nCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;s2;s3d8;d4;d7;s7;;;s10;;;;s6;s16;d5s11;s10d14;s11d13;d12s13;s5s7s20;s12s19;s13s14;s8s17;s9s18;s4s14;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s26;s27;/rC:-1.7335,3,0;-2.5974,3.5038,0;-2.6033,1.4987,0;-2.2282,-4.5566,0;2.4178,-1.0115,0;-1.7321,2,0;.868,-.5079,0;-3.4686,3.0025,0;-3.476,1.9974,0;-1.2282,-4.5565,0;.868,-1.515,0;;-.868,-1.5137,0;-1.7319,-3.0149,0;-.6393,-5.3647,0;3.0859,.4451,0;-4.328,4.5063,0;-5.2081,1.9999,0;-.866,1.5,0;2.1349,.7541,0;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;-4.3324,3.5063,0;-4.3428,1.4986,0;-2.5431,-3.6072,0;-1.3001,3.2494,0;-2.5959,4.0038,0;-2.6026,.9987,0;-2.5208,-4.962,0;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;-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;-.616,1.933,0;-1.116,1.067,0;1.6593,.9087,0;2.2894,1.2297,0;.433,1.25,0;-2.1667,-1.7655,0;

Duplicates CHEMBL101204

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101204.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101204.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101204.sdf

Formula	C₂₀H₂₃N₇O₂S
MW	425.51
InChIKey	OWABVZSQEMGFJD-MRPQGQGYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	4.13
PSA	127.25
MR	118.35
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.46979
PM7_Total_Energy_ev	-4835.02326
PM7_Electronic_Energy_ev	-41314.42922
PM7_Dipole_Debye	7.99113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.256
PM7_LUMO_Energy_ev	-0.508
PM7_COSMO_Area_square_ang	433.97
PM7_COSMO_Volue_cubic_ang	487.45
PM7_Electron_Affinity_ev	0.508
PM7_Ionization_Energy_ev	8.256
PM7_Energy_Gap_ev	7.748
PM7_Global_Hardness_ev	3.874
PM7_Global_Softness_ev	0.2581311306143521
PM7_Chemical_Potential_ev	-4.382
PM7_Electronigativity_ev	4.382
PM7_Back_Donation_Energy_ev	-0.9685
PM7_Electrophilicity_ev	2.478307176045431
OPENEYE_Name	~{N}6-[(3,4-dimethoxyphenyl)methyl]-7-ethyl-~{N}2-(4-methylthiazol-2-yl)purine-2,6-diamine
SMILES	c1cc(c(cc1CNc2c3c(ncn3CC)nc(n2)Nc4nc(cs4)C)OC)OC
Canonical_SMILES	COc1cc(CNc2nc(Nc3scc(n3)C)nc3c2n(CC)cn3)ccc1OC
InChI	1/C20H23N7O2S/c1-5-27-11-22-18-16(27)17(24-19(25-18)26-20-23-12(2)10-30-20)21-9-13-6-7-14(28-3)15(8-13)29-4/h6-8,10-11H,5,9H2,1-4H3,(H2,21,23,24,25,26)/f/h21,26H
InChI_3D	1S/C20H23N7O2S/c1-5-27-11-22-18-16(27)17(24-19(25-18)26-20-23-12(2)10-30-20)21-9-13-6-7-14(28-3)15(8-13)29-4/h6-8,10-11H,5,9H2,1-4H3,(H2,21,23,24,25,26)
AuxInfo	1/1/N:16,15,17,18,20,1,2,3,19,4,5,10,6,8,9,7,12,11,13,14,26,21,22,24,23,27,25,28,29,30/F:m/rA:53nCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;s2;s3d8;d4;d7;s7;;;s10;;;;s6;s16;d5s11;s10d14;s11d13;d12s13;s5s7s20;s12s19;s13s14;s8s17;s9s18;s4s14;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s26;s27;/rC:-1.7335,3,0;-2.5974,3.5038,0;-2.6033,1.4987,0;-2.2282,-4.5566,0;2.4178,-1.0115,0;-1.7321,2,0;.868,-.5079,0;-3.4686,3.0025,0;-3.476,1.9974,0;-1.2282,-4.5565,0;.868,-1.515,0;;-.868,-1.5137,0;-1.7319,-3.0149,0;-.6393,-5.3647,0;3.0859,.4451,0;-4.328,4.5063,0;-5.2081,1.9999,0;-.866,1.5,0;2.1349,.7541,0;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;-4.3324,3.5063,0;-4.3428,1.4986,0;-2.5431,-3.6072,0;-1.3001,3.2494,0;-2.5959,4.0038,0;-2.6026,.9987,0;-2.5208,-4.962,0;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;-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;-.616,1.933,0;-1.116,1.067,0;1.6593,.9087,0;2.2894,1.2297,0;.433,1.25,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL101204
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101204.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101204.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101204.sdf