CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187655_p0 (2529576)

Formula C₂₀H₂₇N₉O₇

MW 505.49

InChIKey WLNFAZVETQRDTE-DDPQBQDTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 16

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -3.64

logP -1.8496

PSA 241.94

MR 121.852

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.96093

PM7_Total_Energy_ev -6562.51942

PM7_Electronic_Energy_ev -59320.55665

PM7_Dipole_Debye 8.48043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.284

PM7_LUMO_Energy_ev -0.707

PM7_COSMO_Area_square_ang 471.94

PM7_COSMO_Volue_cubic_ang 552.84

PM7_Electron_Affinity_ev 0.707

PM7_Ionization_Energy_ev 9.284

PM7_Energy_Gap_ev 8.577

PM7_Global_Hardness_ev 4.2885

PM7_Global_Softness_ev 0.23318176518596245

PM7_Chemical_Potential_ev -4.9955

PM7_Electronigativity_ev 4.9955

PM7_Back_Donation_Energy_ev -1.072125

PM7_Electrophilicity_ev 2.909527836073219

OPENEYE_Name 4-amino-5-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylamino]methyl]-1-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CNCc4cn(c(=O)nc4N)C5CC(C(O5)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(CNC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)c(nc1=O)N

InChI 1/C20H27N9O7/c21-16-8(4-28(20(34)27-16)12-1-9(31)11(5-30)35-12)2-23-3-10-14(32)15(33)19(36-10)29-7-26-13-17(22)24-6-25-18(13)29/h4,6-7,9-12,14-15,19,23,30-33H,1-3,5H2,(H2,21,27,34)(H2,22,24,25)/f/h21-22H2

InChI_3D 1S/C20H27N9O7/c21-16-8(4-28(20(34)27-16)12-1-9(31)11(5-30)35-12)2-23-3-10-14(32)15(33)19(36-10)29-7-26-13-17(22)24-6-25-18(13)29/h4,6-7,9-12,14-15,19,23,30-33H,1-3,5H2,(H2,21,27,34)(H2,22,24,25)/t9-,10+,11+,12+,14+,15+,19+/m0/s1

AuxInfo 1/1/N:10,18,19,6,20,1,2,7,11,15,14,17,3,12,13,8,5,4,16,9,28,27,29,22,21,23,24,26,25,36,33,34,35,30,32,31/F:m/rA:63cCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;d6;s7;;;s10;;s12;s11;s12;s13;s10;s7;s15;s14;d1s4;s1d5;d2s3;d8s9;s2s4s16;s6s9s17;s5;s8;s18s19;d9;s15s16;s14s17;s11;s12;s13;s20;s1;s2;s6;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s27;s27;s28;s28;s29;s33;s34;s35;s36;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-2.0642,-7.9702,0;-1.7527,-7.0146,0;-2.4232,-6.2727,0;-3.7136,-7.4325,0;-3.8604,-9.9981,0;-3.1921,-10.744,0;1.965,-4.3904,0;2.6343,-3.6455,0;-2.2752,-10.341,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-3.3561,-9.1346,0;-.7746,-6.8063,0;.512,-5.6468,0;-.5622,-9.983,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;-3.4021,-6.4769,0;1.8258,-1.8263,0;-3.0462,-8.1839,0;0,1,0;-2.1132,-5.3219,0;.2034,-6.598,0;-4.6925,-7.6367,0;1.1523,-2.9869,0;-2.3774,-9.3416,0;-2.3232,-12.263,0;3.3809,-5.4188,0;4.0507,-2.6177,0;.4167,-9.7785,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-1.7289,-8.3411,0;-4.1962,-10.3686,0;-4.2637,-9.7025,0;-3.5975,-11.0366,0;1.7146,-4.8232,0;2.969,-4.017,0;-2.1226,-10.8171,0;.5628,-3.8795,0;2.5917,-2.5743,0;-3.8123,-8.9299,0;-.8788,-6.3173,0;-.6705,-7.2953,0;.9876,-5.8011,0;.0365,-5.4925,0;-.6644,-9.4936,0;-.4599,-10.4725,0;-.433,1.25,0;.433,1.25,0;-2.4474,-4.95,0;-1.624,-5.2184,0;.5381,-6.9694,0;-2.5749,-12.695,0;3.3287,-5.9161,0;4.5074,-2.8213,0;.5729,-9.3035,0;

Duplicates CHEMBL5187655_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187655_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187655_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187655_p0.sdf

Formula	C₂₀H₂₇N₉O₇
MW	505.49
InChIKey	WLNFAZVETQRDTE-DDPQBQDTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	16
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-3.64
logP	-1.8496
PSA	241.94
MR	121.852
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.96093
PM7_Total_Energy_ev	-6562.51942
PM7_Electronic_Energy_ev	-59320.55665
PM7_Dipole_Debye	8.48043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.284
PM7_LUMO_Energy_ev	-0.707
PM7_COSMO_Area_square_ang	471.94
PM7_COSMO_Volue_cubic_ang	552.84
PM7_Electron_Affinity_ev	0.707
PM7_Ionization_Energy_ev	9.284
PM7_Energy_Gap_ev	8.577
PM7_Global_Hardness_ev	4.2885
PM7_Global_Softness_ev	0.23318176518596245
PM7_Chemical_Potential_ev	-4.9955
PM7_Electronigativity_ev	4.9955
PM7_Back_Donation_Energy_ev	-1.072125
PM7_Electrophilicity_ev	2.909527836073219
OPENEYE_Name	4-amino-5-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylamino]methyl]-1-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CNCc4cn(c(=O)nc4N)C5CC(C(O5)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1O)n1cc(CNC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)c(nc1=O)N
InChI	1/C20H27N9O7/c21-16-8(4-28(20(34)27-16)12-1-9(31)11(5-30)35-12)2-23-3-10-14(32)15(33)19(36-10)29-7-26-13-17(22)24-6-25-18(13)29/h4,6-7,9-12,14-15,19,23,30-33H,1-3,5H2,(H2,21,27,34)(H2,22,24,25)/f/h21-22H2
InChI_3D	1S/C20H27N9O7/c21-16-8(4-28(20(34)27-16)12-1-9(31)11(5-30)35-12)2-23-3-10-14(32)15(33)19(36-10)29-7-26-13-17(22)24-6-25-18(13)29/h4,6-7,9-12,14-15,19,23,30-33H,1-3,5H2,(H2,21,27,34)(H2,22,24,25)/t9-,10+,11+,12+,14+,15+,19+/m0/s1
AuxInfo	1/1/N:10,18,19,6,20,1,2,7,11,15,14,17,3,12,13,8,5,4,16,9,28,27,29,22,21,23,24,26,25,36,33,34,35,30,32,31/F:m/rA:63cCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;d6;s7;;;s10;;s12;s11;s12;s13;s10;s7;s15;s14;d1s4;s1d5;d2s3;d8s9;s2s4s16;s6s9s17;s5;s8;s18s19;d9;s15s16;s14s17;s11;s12;s13;s20;s1;s2;s6;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s27;s27;s28;s28;s29;s33;s34;s35;s36;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-2.0642,-7.9702,0;-1.7527,-7.0146,0;-2.4232,-6.2727,0;-3.7136,-7.4325,0;-3.8604,-9.9981,0;-3.1921,-10.744,0;1.965,-4.3904,0;2.6343,-3.6455,0;-2.2752,-10.341,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-3.3561,-9.1346,0;-.7746,-6.8063,0;.512,-5.6468,0;-.5622,-9.983,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;-3.4021,-6.4769,0;1.8258,-1.8263,0;-3.0462,-8.1839,0;0,1,0;-2.1132,-5.3219,0;.2034,-6.598,0;-4.6925,-7.6367,0;1.1523,-2.9869,0;-2.3774,-9.3416,0;-2.3232,-12.263,0;3.3809,-5.4188,0;4.0507,-2.6177,0;.4167,-9.7785,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-1.7289,-8.3411,0;-4.1962,-10.3686,0;-4.2637,-9.7025,0;-3.5975,-11.0366,0;1.7146,-4.8232,0;2.969,-4.017,0;-2.1226,-10.8171,0;.5628,-3.8795,0;2.5917,-2.5743,0;-3.8123,-8.9299,0;-.8788,-6.3173,0;-.6705,-7.2953,0;.9876,-5.8011,0;.0365,-5.4925,0;-.6644,-9.4936,0;-.4599,-10.4725,0;-.433,1.25,0;.433,1.25,0;-2.4474,-4.95,0;-1.624,-5.2184,0;.5381,-6.9694,0;-2.5749,-12.695,0;3.3287,-5.9161,0;4.5074,-2.8213,0;.5729,-9.3035,0;
Duplicates	CHEMBL5187655_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187655_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187655_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187655_p0.sdf