CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100992 (1050)

Formula C₁₆H₁₉N₇O₆

MW 405.37

InChIKey XMDXEWGDSLLCLI-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 13

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -2.06

logP -1.3623

PSA 183.66

MR 96.0558

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.1098

PM7_Total_Energy_ev -5294.32413

PM7_Electronic_Energy_ev -42131.09539

PM7_Dipole_Debye 5.00573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.89

PM7_LUMO_Energy_ev -0.62

PM7_COSMO_Area_square_ang 389.92

PM7_COSMO_Volue_cubic_ang 438.77

PM7_Electron_Affinity_ev 0.62

PM7_Ionization_Energy_ev 8.89

PM7_Energy_Gap_ev 8.27

PM7_Global_Hardness_ev 4.135

PM7_Global_Softness_ev 0.2418379685610641

PM7_Chemical_Potential_ev -4.755

PM7_Electronigativity_ev 4.755

PM7_Back_Donation_Energy_ev -1.03375

PM7_Electrophilicity_ev 2.7339812575574367

OPENEYE_Name methyl 2-[4-[6-amino-9-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin-2-yl]pyrazol-1-yl]acetate

SMILES c1c(cn(n1)CC(=O)OC)c2nc3c(c(n2)N)ncn3C4C(C(C(O4)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(nc2N)c1cnn(c1)CC(=O)OC

InChI 1/C16H19N7O6/c1-28-9(25)4-22-3-7(2-19-22)14-20-13(17)10-15(21-14)23(6-18-10)16-12(27)11(26)8(5-24)29-16/h2-3,6,8,11-12,16,24,26-27H,4-5H2,1H3,(H2,17,20,21)/f/h17H2

InChI_3D 1S/C16H19N7O6/c1-28-9(25)4-22-3-7(2-19-22)14-20-13(17)10-15(21-14)23(6-18-10)16-12(27)11(26)8(5-24)29-16/h2-3,6,8,11-12,16,24,26-27H,4-5H2,1H3,(H2,17,20,21)/t8-,11-,12-,16-/m1/s1

AuxInfo 1/1/N:14,1,2,15,16,3,4,12,9,5,10,11,7,8,6,13,23,18,17,20,19,21,22,28,24,26,27,29,25/F:m/rA:48cCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;s1d2;;d5;s5;s4;;;s10;s10;s11;;s9;s12;d1;d3s5;s6d8;d7s8;s2s15s17;s3s6s13;s7;d9;s12s13;s10;s11;s16;s9s14;s1;s2;s3;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s23;s23;s26;s27;s28;/rC:-1.8378,-3.0094,0;-2.6493,-1.6101,0;2.4178,-1.0115,0;-1.7333,-2.0149,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-5.3086,-2.1481,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-6.89,-2.8547,0;-4.314,-2.2513,0;.512,-5.6468,0;-2.815,-3.2234,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;-3.3193,-2.3546,0;1.8258,-1.8263,0;0,1,0;-5.7166,-1.2351,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;.2034,-6.598,0;-5.8953,-2.9579,0;-1.4651,-3.3428,0;-2.754,-1.1211,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-6.9416,-3.352,0;-6.8384,-2.3574,0;-7.3873,-2.8031,0;-4.2623,-1.754,0;-4.3656,-2.7487,0;.9876,-5.8011,0;.0365,-5.4925,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;.5381,-6.9694,0;

Duplicates CHEMBL100992

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100992.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100992.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100992.sdf

Formula	C₁₆H₁₉N₇O₆
MW	405.37
InChIKey	XMDXEWGDSLLCLI-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	13
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-2.06
logP	-1.3623
PSA	183.66
MR	96.0558
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.1098
PM7_Total_Energy_ev	-5294.32413
PM7_Electronic_Energy_ev	-42131.09539
PM7_Dipole_Debye	5.00573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.89
PM7_LUMO_Energy_ev	-0.62
PM7_COSMO_Area_square_ang	389.92
PM7_COSMO_Volue_cubic_ang	438.77
PM7_Electron_Affinity_ev	0.62
PM7_Ionization_Energy_ev	8.89
PM7_Energy_Gap_ev	8.27
PM7_Global_Hardness_ev	4.135
PM7_Global_Softness_ev	0.2418379685610641
PM7_Chemical_Potential_ev	-4.755
PM7_Electronigativity_ev	4.755
PM7_Back_Donation_Energy_ev	-1.03375
PM7_Electrophilicity_ev	2.7339812575574367
OPENEYE_Name	methyl 2-[4-[6-amino-9-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin-2-yl]pyrazol-1-yl]acetate
SMILES	c1c(cn(n1)CC(=O)OC)c2nc3c(c(n2)N)ncn3C4C(C(C(O4)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(nc2N)c1cnn(c1)CC(=O)OC
InChI	1/C16H19N7O6/c1-28-9(25)4-22-3-7(2-19-22)14-20-13(17)10-15(21-14)23(6-18-10)16-12(27)11(26)8(5-24)29-16/h2-3,6,8,11-12,16,24,26-27H,4-5H2,1H3,(H2,17,20,21)/f/h17H2
InChI_3D	1S/C16H19N7O6/c1-28-9(25)4-22-3-7(2-19-22)14-20-13(17)10-15(21-14)23(6-18-10)16-12(27)11(26)8(5-24)29-16/h2-3,6,8,11-12,16,24,26-27H,4-5H2,1H3,(H2,17,20,21)/t8-,11-,12-,16-/m1/s1
AuxInfo	1/1/N:14,1,2,15,16,3,4,12,9,5,10,11,7,8,6,13,23,18,17,20,19,21,22,28,24,26,27,29,25/F:m/rA:48cCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;s1d2;;d5;s5;s4;;;s10;s10;s11;;s9;s12;d1;d3s5;s6d8;d7s8;s2s15s17;s3s6s13;s7;d9;s12s13;s10;s11;s16;s9s14;s1;s2;s3;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s23;s23;s26;s27;s28;/rC:-1.8378,-3.0094,0;-2.6493,-1.6101,0;2.4178,-1.0115,0;-1.7333,-2.0149,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-5.3086,-2.1481,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-6.89,-2.8547,0;-4.314,-2.2513,0;.512,-5.6468,0;-2.815,-3.2234,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;-3.3193,-2.3546,0;1.8258,-1.8263,0;0,1,0;-5.7166,-1.2351,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;.2034,-6.598,0;-5.8953,-2.9579,0;-1.4651,-3.3428,0;-2.754,-1.1211,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-6.9416,-3.352,0;-6.8384,-2.3574,0;-7.3873,-2.8031,0;-4.2623,-1.754,0;-4.3656,-2.7487,0;.9876,-5.8011,0;.0365,-5.4925,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;.5381,-6.9694,0;
Duplicates	CHEMBL100992
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100992.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100992.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100992.sdf