CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186494_p7 (2528347)

Formula C₂₀H₂₂N₇O₃

MW 408.44

InChIKey QWFMWHMZZWKEJB-GELWIUPYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.13

logP -0.24262

PSA 159.71

MR 109.512

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 151.50969

PM7_Total_Energy_ev -4934.41011

PM7_Electronic_Energy_ev -42732.95633

PM7_Dipole_Debye 13.34554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.014

PM7_LUMO_Energy_ev -3.876

PM7_COSMO_Area_square_ang 395.55

PM7_COSMO_Volue_cubic_ang 479.67

PM7_Electron_Affinity_ev 3.876

PM7_Ionization_Energy_ev 12.014

PM7_Energy_Gap_ev 8.138

PM7_Global_Hardness_ev 4.069

PM7_Global_Softness_ev 0.2457606291472106

PM7_Chemical_Potential_ev -7.945

PM7_Electronigativity_ev 7.945

PM7_Back_Donation_Energy_ev -1.01725

PM7_Electrophilicity_ev 7.756577168837552

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-[(~{E})-3-(4-cyanophenyl)allyl]ammonium

SMILES C(#N)c1ccc(cc1)C=CC[NH2+]CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O

Canonical_SMILES N#Cc1ccc(cc1)/C=C/C[NH2+]C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N

InChI 1/C20H21N7O3/c21-8-13-5-3-12(4-6-13)2-1-7-23-9-14-16(28)17(29)20(30-14)27-11-26-15-18(22)24-10-25-19(15)27/h1-6,10-11,14,16-17,20,23,28-29H,7,9H2,(H2,22,24,25)/p+1/fC20H22N7O3/h23H,22H2/q+1

InChI_3D 1S/C20H21N7O3/c21-8-13-5-3-12(4-6-13)2-1-7-23-9-14-16(28)17(29)20(30-14)27-11-26-15-18(22)24-10-25-19(15)27/h1-6,10-11,14,16-17,20,23,28-29H,7,9H2,(H2,22,24,25)/p+1/b2-1+/t14-,16-,17-,20-/m1/s1

AuxInfo 1/1/N:14,13,4,5,2,3,19,1,20,6,7,9,8,17,10,15,16,12,11,18,21,26,27,23,22,24,25,29,30,28/E:(3,4)(5,6)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;s1s2d3;s4d5;;d10;s10;s9;w13;;s15;s15;s16;s14;s17;t1;d6s11;s6d12;d7s10;s7s11s18;s12;s19s20;s17s18;s15;s16;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s26;s26;s27;s29;s30;s27;/rC:-8.1886,-2.9265,0;-6.5447,-2.3853,0;-6.9013,-4.0833,0;-5.561,-2.5919,0;-5.9176,-4.2899,0;-.868,-1.5137,0;2.4178,-1.0115,0;-7.2099,-3.132,0;-5.2424,-3.5452,0;.868,-.5079,0;.868,-1.515,0;;-4.2638,-3.7507,0;-3.5965,-3.006,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-2.6178,-3.2115,0;-.6605,-3.6225,0;-9.1672,-2.721,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.6392,-3.417,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-6.7011,-1.9104,0;-7.2355,-4.4552,0;-5.2284,-2.2185,0;-5.7633,-4.7655,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-4.1081,-4.2259,0;-3.7521,-2.5308,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-2.515,-2.7222,0;-2.7206,-3.7008,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-.433,1.25,0;.433,1.25,0;-1.5364,-2.9277,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.7419,-3.9063,0;

Duplicates CHEMBL5186494_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186494_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186494_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186494_p7.sdf

Formula	C₂₀H₂₂N₇O₃
MW	408.44
InChIKey	QWFMWHMZZWKEJB-GELWIUPYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.13
logP	-0.24262
PSA	159.71
MR	109.512
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	151.50969
PM7_Total_Energy_ev	-4934.41011
PM7_Electronic_Energy_ev	-42732.95633
PM7_Dipole_Debye	13.34554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.014
PM7_LUMO_Energy_ev	-3.876
PM7_COSMO_Area_square_ang	395.55
PM7_COSMO_Volue_cubic_ang	479.67
PM7_Electron_Affinity_ev	3.876
PM7_Ionization_Energy_ev	12.014
PM7_Energy_Gap_ev	8.138
PM7_Global_Hardness_ev	4.069
PM7_Global_Softness_ev	0.2457606291472106
PM7_Chemical_Potential_ev	-7.945
PM7_Electronigativity_ev	7.945
PM7_Back_Donation_Energy_ev	-1.01725
PM7_Electrophilicity_ev	7.756577168837552
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-[(~{E})-3-(4-cyanophenyl)allyl]ammonium
SMILES	C(#N)c1ccc(cc1)C=CC[NH2+]CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
Canonical_SMILES	N#Cc1ccc(cc1)/C=C/C[NH2+]C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
InChI	1/C20H21N7O3/c21-8-13-5-3-12(4-6-13)2-1-7-23-9-14-16(28)17(29)20(30-14)27-11-26-15-18(22)24-10-25-19(15)27/h1-6,10-11,14,16-17,20,23,28-29H,7,9H2,(H2,22,24,25)/p+1/fC20H22N7O3/h23H,22H2/q+1
InChI_3D	1S/C20H21N7O3/c21-8-13-5-3-12(4-6-13)2-1-7-23-9-14-16(28)17(29)20(30-14)27-11-26-15-18(22)24-10-25-19(15)27/h1-6,10-11,14,16-17,20,23,28-29H,7,9H2,(H2,22,24,25)/p+1/b2-1+/t14-,16-,17-,20-/m1/s1
AuxInfo	1/1/N:14,13,4,5,2,3,19,1,20,6,7,9,8,17,10,15,16,12,11,18,21,26,27,23,22,24,25,29,30,28/E:(3,4)(5,6)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;s1s2d3;s4d5;;d10;s10;s9;w13;;s15;s15;s16;s14;s17;t1;d6s11;s6d12;d7s10;s7s11s18;s12;s19s20;s17s18;s15;s16;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s26;s26;s27;s29;s30;s27;/rC:-8.1886,-2.9265,0;-6.5447,-2.3853,0;-6.9013,-4.0833,0;-5.561,-2.5919,0;-5.9176,-4.2899,0;-.868,-1.5137,0;2.4178,-1.0115,0;-7.2099,-3.132,0;-5.2424,-3.5452,0;.868,-.5079,0;.868,-1.515,0;;-4.2638,-3.7507,0;-3.5965,-3.006,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-2.6178,-3.2115,0;-.6605,-3.6225,0;-9.1672,-2.721,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.6392,-3.417,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-6.7011,-1.9104,0;-7.2355,-4.4552,0;-5.2284,-2.2185,0;-5.7633,-4.7655,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-4.1081,-4.2259,0;-3.7521,-2.5308,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-2.515,-2.7222,0;-2.7206,-3.7008,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-.433,1.25,0;.433,1.25,0;-1.5364,-2.9277,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.7419,-3.9063,0;
Duplicates	CHEMBL5186494_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186494_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186494_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186494_p7.sdf