CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03464 (3744)

Formula C₁₀H₁₄N₅O₇P

MW 347.22

InChIKey PBAHXXBYQACZMA-JIAXPQDKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -2.51

logP -1.2127

PSA 206.74

MR 73.6488

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -273.23987

PM7_Total_Energy_ev -4592.31515

PM7_Electronic_Energy_ev -32238.31798

PM7_Dipole_Debye 2.64011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.797

PM7_LUMO_Energy_ev -0.941

PM7_COSMO_Area_square_ang 303.29

PM7_COSMO_Volue_cubic_ang 348.63

PM7_Electron_Affinity_ev 0.941

PM7_Ionization_Energy_ev 8.797

PM7_Energy_Gap_ev 7.856

PM7_Global_Hardness_ev 3.928

PM7_Global_Softness_ev 0.2545824847250509

PM7_Chemical_Potential_ev -4.869

PM7_Electronigativity_ev 4.869

PM7_Back_Donation_Energy_ev -0.982

PM7_Electrophilicity_ev 3.0177139765784116

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{S})-5-(7-amino-2~{H}-pyrazolo[4,3-d]pyrimidin-3-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES c1nc2c(c(n1)N)n[nH]c2C3C(C(C(O3)COP(=O)(O)O)O)O

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]1c1[nH]nc2c1ncnc2N)COP(=O)(O)O

InChI 1/C10H14N5O7P/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(17)7(16)3(22-9)1-21-23(18,19)20/h2-3,7-9,16-17H,1H2,(H,14,15)(H2,11,12,13)(H2,18,19,20)/f/h14,18-19H,11H2

InChI_3D 1S/C10H14N5O7P/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(17)7(16)3(22-9)1-21-23(18,19)20/h2-3,7-9,16-17H,1H2,(H,14,15)(H2,11,12,13)(H2,18,19,20)/t3-,7-,8-,9+/m1/s1

AuxInfo 1/1/N:10,1,9,2,4,3,8,7,6,5,15,11,12,14,13,19,18,16,20,21,22,17,23/E:(18,19,20)/F:10,1,9,2,4,3,8,7,6,5,15,11,12,14,13,19,18,20,21,16,22,17,23/E:(18,19)/rA:37cCCCCCCCCCCNNNNNOOOOOOOPHHHHHHHHHHHHHH/rB:;s2;d2;s3;s4;s6;s7;s8;s9;d1s2;s1d5;d3;s4s13;s5;;s6s9;s7;s8;;;s10;d16s20s21s22;s1;s6;s7;s8;s9;s10;s10;s14;s15;s15;s18;s19;s20;s21;/rC:-.868,-1.5137,0;.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;;2.1348,-2.7774,0;2.2352,-3.7722,0;3.2145,-3.9819,0;3.7187,-3.1165,0;4.893,-1.8189,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;2.4178,-1.0115,0;0,1,0;6.906,.4054,0;3.0479,-2.3687,0;.4852,-3.7666,0;4.811,-4.6986,0;6.9764,-1.0071,0;5.4935,.335,0;5.564,-1.0775,0;6.235,-.3361,0;-1.3007,-1.7643,0;1.6455,-2.8803,0;2.1818,-4.2694,0;3.0589,-4.4571,0;4.1222,-3.4117,0;4.5222,-1.4834,0;5.2637,-2.1545,0;2.9178,-1.0115,0;-.433,1.25,0;.433,1.25,0;.2338,-4.1988,0;4.8618,-5.196,0;7.4523,-.8538,0;5.0176,.1817,0;

Duplicates DB03464

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03464.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03464.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03464.sdf

Formula	C₁₀H₁₄N₅O₇P
MW	347.22
InChIKey	PBAHXXBYQACZMA-JIAXPQDKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-2.51
logP	-1.2127
PSA	206.74
MR	73.6488
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-273.23987
PM7_Total_Energy_ev	-4592.31515
PM7_Electronic_Energy_ev	-32238.31798
PM7_Dipole_Debye	2.64011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.797
PM7_LUMO_Energy_ev	-0.941
PM7_COSMO_Area_square_ang	303.29
PM7_COSMO_Volue_cubic_ang	348.63
PM7_Electron_Affinity_ev	0.941
PM7_Ionization_Energy_ev	8.797
PM7_Energy_Gap_ev	7.856
PM7_Global_Hardness_ev	3.928
PM7_Global_Softness_ev	0.2545824847250509
PM7_Chemical_Potential_ev	-4.869
PM7_Electronigativity_ev	4.869
PM7_Back_Donation_Energy_ev	-0.982
PM7_Electrophilicity_ev	3.0177139765784116
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{S})-5-(7-amino-2~{H}-pyrazolo[4,3-d]pyrimidin-3-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1nc2c(c(n1)N)n[nH]c2C3C(C(C(O3)COP(=O)(O)O)O)O
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@H]1c1[nH]nc2c1ncnc2N)COP(=O)(O)O
InChI	1/C10H14N5O7P/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(17)7(16)3(22-9)1-21-23(18,19)20/h2-3,7-9,16-17H,1H2,(H,14,15)(H2,11,12,13)(H2,18,19,20)/f/h14,18-19H,11H2
InChI_3D	1S/C10H14N5O7P/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(17)7(16)3(22-9)1-21-23(18,19)20/h2-3,7-9,16-17H,1H2,(H,14,15)(H2,11,12,13)(H2,18,19,20)/t3-,7-,8-,9+/m1/s1
AuxInfo	1/1/N:10,1,9,2,4,3,8,7,6,5,15,11,12,14,13,19,18,16,20,21,22,17,23/E:(18,19,20)/F:10,1,9,2,4,3,8,7,6,5,15,11,12,14,13,19,18,20,21,16,22,17,23/E:(18,19)/rA:37cCCCCCCCCCCNNNNNOOOOOOOPHHHHHHHHHHHHHH/rB:;s2;d2;s3;s4;s6;s7;s8;s9;d1s2;s1d5;d3;s4s13;s5;;s6s9;s7;s8;;;s10;d16s20s21s22;s1;s6;s7;s8;s9;s10;s10;s14;s15;s15;s18;s19;s20;s21;/rC:-.868,-1.5137,0;.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;;2.1348,-2.7774,0;2.2352,-3.7722,0;3.2145,-3.9819,0;3.7187,-3.1165,0;4.893,-1.8189,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;2.4178,-1.0115,0;0,1,0;6.906,.4054,0;3.0479,-2.3687,0;.4852,-3.7666,0;4.811,-4.6986,0;6.9764,-1.0071,0;5.4935,.335,0;5.564,-1.0775,0;6.235,-.3361,0;-1.3007,-1.7643,0;1.6455,-2.8803,0;2.1818,-4.2694,0;3.0589,-4.4571,0;4.1222,-3.4117,0;4.5222,-1.4834,0;5.2637,-2.1545,0;2.9178,-1.0115,0;-.433,1.25,0;.433,1.25,0;.2338,-4.1988,0;4.8618,-5.196,0;7.4523,-.8538,0;5.0176,.1817,0;
Duplicates	DB03464
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03464.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03464.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03464.sdf