CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199131_p7 (2542071)

Formula C₁₅H₂₁N₇O₅

MW 379.38

InChIKey XEKZPJHKLWLEEV-QDYITYEQNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 12

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -5.14

logP -2.6838

PSA 185.25

MR 95.9809

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.40488

PM7_Total_Energy_ev -4903.24992

PM7_Electronic_Energy_ev -40696.43544

PM7_Dipole_Debye 18.81184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.685

PM7_LUMO_Energy_ev -1.209

PM7_COSMO_Area_square_ang 345.59

PM7_COSMO_Volue_cubic_ang 419.31

PM7_Electron_Affinity_ev 1.209

PM7_Ionization_Energy_ev 7.685

PM7_Energy_Gap_ev 6.476

PM7_Global_Hardness_ev 3.238

PM7_Global_Softness_ev 0.30883261272390367

PM7_Chemical_Potential_ev -4.447

PM7_Electronigativity_ev 4.447

PM7_Back_Donation_Energy_ev -0.8095

PM7_Electrophilicity_ev 3.053707381099444

OPENEYE_Name (2~{S},4~{R})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylammonio]pyrrolidine-2-carboxylate

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)C[NH2+]C4CC(NC4)C(=O)[O-])O)O

Canonical_SMILES O[C@@H]1[C@@H](C[NH2+][C@H]2CN[C@@H](C2)C(=O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N

InChI 1/C15H21N7O5/c16-12-9-13(20-4-19-12)22(5-21-9)14-11(24)10(23)8(27-14)3-17-6-1-7(15(25)26)18-2-6/h4-8,10-11,14,17-18,23-24H,1-3H2,(H,25,26)(H2,16,19,20)/f/h17H,16H2

InChI_3D 1S/C15H21N7O5/c16-12-9-13(20-4-19-12)22(5-21-9)14-11(24)10(23)8(27-14)3-17-6-1-7(15(25)26)18-2-6/h4-8,10-11,14,17-18,23-24H,1-3H2,(H,25,26)(H2,16,19,20)/p+1/t6-,7+,8-,10-,11-,14-/m1/s1

AuxInfo 1/1/N:7,8,15,1,2,10,9,13,3,11,12,5,4,14,6,21,22,20,17,16,18,19,26,27,23,25,24/E:(25,26)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCNNNNNNN+OOO-OOHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;s6s7;s7s8;;s11;s11;s12;s13;d1s4;s1d5;d2s3;s2s4s14;s8s9;s5;s10s15;d6;s13s14;s6;s11;s12;s1;s2;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s15;s20;s21;s21;s22;s26;s27;s22;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-2.3297,-9.876,0;-.4393,-9.2588,0;-1.2515,-7.8548,0;-1.4175,-9.4661,0;-.3367,-8.2625,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.512,-5.6468,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;-1.9225,-8.6025,0;0,1,0;.2034,-6.598,0;-3.1407,-9.291,0;1.1523,-2.9869,0;-2.4308,-10.8708,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.0607,-9.2582,0;-.3869,-9.756,0;-1.6563,-7.5613,0;-1.0016,-7.4217,0;-1.2624,-9.9414,0;.1525,-8.3659,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;.9876,-5.8011,0;.0365,-5.4925,0;-2.4199,-8.552,0;-.433,1.25,0;.433,1.25,0;-.2722,-6.4437,0;3.3287,-5.9161,0;4.5074,-2.8213,0;.679,-6.7523,0;

Duplicates CHEMBL5199131_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199131_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199131_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199131_p7.sdf

Formula	C₁₅H₂₁N₇O₅
MW	379.38
InChIKey	XEKZPJHKLWLEEV-QDYITYEQNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	12
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-5.14
logP	-2.6838
PSA	185.25
MR	95.9809
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.40488
PM7_Total_Energy_ev	-4903.24992
PM7_Electronic_Energy_ev	-40696.43544
PM7_Dipole_Debye	18.81184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.685
PM7_LUMO_Energy_ev	-1.209
PM7_COSMO_Area_square_ang	345.59
PM7_COSMO_Volue_cubic_ang	419.31
PM7_Electron_Affinity_ev	1.209
PM7_Ionization_Energy_ev	7.685
PM7_Energy_Gap_ev	6.476
PM7_Global_Hardness_ev	3.238
PM7_Global_Softness_ev	0.30883261272390367
PM7_Chemical_Potential_ev	-4.447
PM7_Electronigativity_ev	4.447
PM7_Back_Donation_Energy_ev	-0.8095
PM7_Electrophilicity_ev	3.053707381099444
OPENEYE_Name	(2~{S},4~{R})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylammonio]pyrrolidine-2-carboxylate
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)C[NH2+]C4CC(NC4)C(=O)[O-])O)O
Canonical_SMILES	O[C@@H]1[C@@H](C[NH2+][C@H]2CN[C@@H](C2)C(=O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
InChI	1/C15H21N7O5/c16-12-9-13(20-4-19-12)22(5-21-9)14-11(24)10(23)8(27-14)3-17-6-1-7(15(25)26)18-2-6/h4-8,10-11,14,17-18,23-24H,1-3H2,(H,25,26)(H2,16,19,20)/f/h17H,16H2
InChI_3D	1S/C15H21N7O5/c16-12-9-13(20-4-19-12)22(5-21-9)14-11(24)10(23)8(27-14)3-17-6-1-7(15(25)26)18-2-6/h4-8,10-11,14,17-18,23-24H,1-3H2,(H,25,26)(H2,16,19,20)/p+1/t6-,7+,8-,10-,11-,14-/m1/s1
AuxInfo	1/1/N:7,8,15,1,2,10,9,13,3,11,12,5,4,14,6,21,22,20,17,16,18,19,26,27,23,25,24/E:(25,26)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCNNNNNNN+OOO-OOHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;s6s7;s7s8;;s11;s11;s12;s13;d1s4;s1d5;d2s3;s2s4s14;s8s9;s5;s10s15;d6;s13s14;s6;s11;s12;s1;s2;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s15;s20;s21;s21;s22;s26;s27;s22;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-2.3297,-9.876,0;-.4393,-9.2588,0;-1.2515,-7.8548,0;-1.4175,-9.4661,0;-.3367,-8.2625,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.512,-5.6468,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;-1.9225,-8.6025,0;0,1,0;.2034,-6.598,0;-3.1407,-9.291,0;1.1523,-2.9869,0;-2.4308,-10.8708,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.0607,-9.2582,0;-.3869,-9.756,0;-1.6563,-7.5613,0;-1.0016,-7.4217,0;-1.2624,-9.9414,0;.1525,-8.3659,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;.9876,-5.8011,0;.0365,-5.4925,0;-2.4199,-8.552,0;-.433,1.25,0;.433,1.25,0;-.2722,-6.4437,0;3.3287,-5.9161,0;4.5074,-2.8213,0;.679,-6.7523,0;
Duplicates	CHEMBL5199131_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199131_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199131_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199131_p7.sdf