CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04457_t0 (4770)

Formula C₁₀H₁₄N₅O₇P

MW 347.22

InChIKey LTFMZDNNPPEQNG-PLMUGHGDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -2.31

logP -0.9593

PSA 195.62

MR 75.248

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -276.84022

PM7_Total_Energy_ev -4592.55101

PM7_Electronic_Energy_ev -31509.80557

PM7_Dipole_Debye 13.24409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.096

PM7_LUMO_Energy_ev -0.546

PM7_COSMO_Area_square_ang 310.09

PM7_COSMO_Volue_cubic_ang 348.37

PM7_Electron_Affinity_ev 0.546

PM7_Ionization_Energy_ev 9.096

PM7_Energy_Gap_ev 8.55

PM7_Global_Hardness_ev 4.275

PM7_Global_Softness_ev 0.23391812865497075

PM7_Chemical_Potential_ev -4.821

PM7_Electronigativity_ev 4.821

PM7_Back_Donation_Energy_ev -1.06875

PM7_Electrophilicity_ev 2.7183673684210525

OPENEYE_Name [(2~{R},3~{S},5~{R})-5-(2-amino-6-oxo-3~{H}-purin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)[nH]c(nc2=O)N

Canonical_SMILES O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cnc2c1[nH]c(N)nc2=O

InChI 1/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/f/h13,18-19H,11H2

InChI_3D 1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1

AuxInfo 1/1/N:6,10,1,7,8,9,2,3,4,5,15,11,14,12,13,19,16,17,20,21,22,18,23/E:(18,19,20)/F:6,10,1,7,8,9,2,3,4,5,15,11,14,12,13,19,16,20,21,17,22,18,23/E:(18,19)/rA:37cCCCCCCCCCCNNNNNOOOOOOOPHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s7;s6;s8;d1s2;s4d5;s1s3s9;s3s5;s5;d4;;s8s9;s7;;;s10;d17s20s21s22;s1;s6;s6;s7;s8;s9;s10;s10;s14;s15;s15;s19;s20;s21;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;3.2792,-3.0822,0;3.9488,-3.8269,0;3.4496,-4.6951,0;2.3665,-3.4907,0;2.9095,-6.3597,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;-1.7333,-2.0149,0;0,1,0;1.9836,-9.2133,0;2.467,-4.486,0;5.3656,-4.8541,0;3.2434,-8.5707,0;1.3411,-7.9534,0;2.6009,-7.3109,0;2.2922,-8.2621,0;2.9178,-1.0115,0;3.6836,-2.7882,0;3.0287,-2.6494,0;4.2833,-3.4552,0;3.9066,-4.898,0;1.8772,-3.5936,0;2.4339,-6.2054,0;3.3851,-6.514,0;-.0003,-2.5116,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;5.8222,-4.6503,0;3.3476,-9.0597,0;1.2369,-7.4644,0;

Duplicates DB04457_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04457_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04457_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04457_t0.sdf

Formula	C₁₀H₁₄N₅O₇P
MW	347.22
InChIKey	LTFMZDNNPPEQNG-PLMUGHGDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-2.31
logP	-0.9593
PSA	195.62
MR	75.248
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-276.84022
PM7_Total_Energy_ev	-4592.55101
PM7_Electronic_Energy_ev	-31509.80557
PM7_Dipole_Debye	13.24409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.096
PM7_LUMO_Energy_ev	-0.546
PM7_COSMO_Area_square_ang	310.09
PM7_COSMO_Volue_cubic_ang	348.37
PM7_Electron_Affinity_ev	0.546
PM7_Ionization_Energy_ev	9.096
PM7_Energy_Gap_ev	8.55
PM7_Global_Hardness_ev	4.275
PM7_Global_Softness_ev	0.23391812865497075
PM7_Chemical_Potential_ev	-4.821
PM7_Electronigativity_ev	4.821
PM7_Back_Donation_Energy_ev	-1.06875
PM7_Electrophilicity_ev	2.7183673684210525
OPENEYE_Name	[(2~{R},3~{S},5~{R})-5-(2-amino-6-oxo-3~{H}-purin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)[nH]c(nc2=O)N
Canonical_SMILES	O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cnc2c1[nH]c(N)nc2=O
InChI	1/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/f/h13,18-19H,11H2
InChI_3D	1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
AuxInfo	1/1/N:6,10,1,7,8,9,2,3,4,5,15,11,14,12,13,19,16,17,20,21,22,18,23/E:(18,19,20)/F:6,10,1,7,8,9,2,3,4,5,15,11,14,12,13,19,16,20,21,17,22,18,23/E:(18,19)/rA:37cCCCCCCCCCCNNNNNOOOOOOOPHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s7;s6;s8;d1s2;s4d5;s1s3s9;s3s5;s5;d4;;s8s9;s7;;;s10;d17s20s21s22;s1;s6;s6;s7;s8;s9;s10;s10;s14;s15;s15;s19;s20;s21;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;3.2792,-3.0822,0;3.9488,-3.8269,0;3.4496,-4.6951,0;2.3665,-3.4907,0;2.9095,-6.3597,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;-1.7333,-2.0149,0;0,1,0;1.9836,-9.2133,0;2.467,-4.486,0;5.3656,-4.8541,0;3.2434,-8.5707,0;1.3411,-7.9534,0;2.6009,-7.3109,0;2.2922,-8.2621,0;2.9178,-1.0115,0;3.6836,-2.7882,0;3.0287,-2.6494,0;4.2833,-3.4552,0;3.9066,-4.898,0;1.8772,-3.5936,0;2.4339,-6.2054,0;3.3851,-6.514,0;-.0003,-2.5116,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;5.8222,-4.6503,0;3.3476,-9.0597,0;1.2369,-7.4644,0;
Duplicates	DB04457_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04457_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04457_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04457_t0.sdf