CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04457_t1 (4771)

Formula C₁₀H₁₂N₅O₇P

MW 345.21

InChIKey LTFMZDNNPPEQNG-FZQVCFCYNA-L

Entry_Date 2023-09-01

Net_Charge -2

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 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -3.64

logP -0.9593

PSA 195.62

MR 75.248

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.97252

PM7_Total_Energy_ev -4566.02971

PM7_Electronic_Energy_ev -30425.23909

PM7_Dipole_Debye 35.67849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.473

PM7_LUMO_Energy_ev 3.535

PM7_COSMO_Area_square_ang 302.28

PM7_COSMO_Volue_cubic_ang 337.41

PM7_Electron_Affinity_ev -3.535

PM7_Ionization_Energy_ev 0.473

PM7_Energy_Gap_ev 4.008

PM7_Global_Hardness_ev 2.004

PM7_Global_Softness_ev 0.499001996007984

PM7_Chemical_Potential_ev 1.531

PM7_Electronigativity_ev -1.531

PM7_Back_Donation_Energy_ev -0.501

PM7_Electrophilicity_ev 0.5848206087824351

OPENEYE_Name [(2~{R},3~{S},5~{R})-5-(2-amino-6-oxo-1~{H}-purin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl phosphate

SMILES c1nc2c(n1C3CC(C(O3)COP(=O)([O-])[O-])O)nc([nH]c2=O)N

Canonical_SMILES O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cnc2c1nc(N)[nH]c2=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)/p-2/fC10H12N5O7P/h14H,11H2/q-2

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:m/E:m/rA:35cCCCCCCCCCCNNNNNOOOOO-O-OPHHHHHHHHHHHH/rB:;d2;s2;;;s6;s7;s6;s8;d1s2;s4s5;s1s3s9;s3d5;s5;d4;;s8s9;s7;;;s10;d17s20s21s22;s1;s6;s6;s7;s8;s9;s10;s10;s12;s15;s15;s19;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.388,-3.6965,0;1.2839,-4.6926,0;2.1981,-5.1017,0;2.3665,-3.4907,0;3.6133,-6.131,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;-1.7333,-2.0149,0;0,1,0;6.0395,-7.8956,0;2.8702,-4.355,0;.7413,-6.3564,0;4.6426,-8.1162,0;5.819,-6.4987,0;4.422,-6.7192,0;5.2308,-7.3074,0;2.9178,-1.0115,0;.888,-3.6964,0;1.3363,-3.1992,0;.7948,-4.5885,0;1.9476,-5.5344,0;2.8229,-3.2864,0;3.9074,-5.7267,0;3.3192,-6.5354,0;-1.3017,-.2592,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;.2521,-6.4598,0;

Duplicates DB04457_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04457_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04457_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04457_t1.sdf

Formula	C₁₀H₁₂N₅O₇P
MW	345.21
InChIKey	LTFMZDNNPPEQNG-FZQVCFCYNA-L
Entry_Date	2023-09-01
Net_Charge	-2
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	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-3.64
logP	-0.9593
PSA	195.62
MR	75.248
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.97252
PM7_Total_Energy_ev	-4566.02971
PM7_Electronic_Energy_ev	-30425.23909
PM7_Dipole_Debye	35.67849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.473
PM7_LUMO_Energy_ev	3.535
PM7_COSMO_Area_square_ang	302.28
PM7_COSMO_Volue_cubic_ang	337.41
PM7_Electron_Affinity_ev	-3.535
PM7_Ionization_Energy_ev	0.473
PM7_Energy_Gap_ev	4.008
PM7_Global_Hardness_ev	2.004
PM7_Global_Softness_ev	0.499001996007984
PM7_Chemical_Potential_ev	1.531
PM7_Electronigativity_ev	-1.531
PM7_Back_Donation_Energy_ev	-0.501
PM7_Electrophilicity_ev	0.5848206087824351
OPENEYE_Name	[(2~{R},3~{S},5~{R})-5-(2-amino-6-oxo-1~{H}-purin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl phosphate
SMILES	c1nc2c(n1C3CC(C(O3)COP(=O)([O-])[O-])O)nc([nH]c2=O)N
Canonical_SMILES	O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cnc2c1nc(N)[nH]c2=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)/p-2/fC10H12N5O7P/h14H,11H2/q-2
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:m/E:m/rA:35cCCCCCCCCCCNNNNNOOOOO-O-OPHHHHHHHHHHHH/rB:;d2;s2;;;s6;s7;s6;s8;d1s2;s4s5;s1s3s9;s3d5;s5;d4;;s8s9;s7;;;s10;d17s20s21s22;s1;s6;s6;s7;s8;s9;s10;s10;s12;s15;s15;s19;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.388,-3.6965,0;1.2839,-4.6926,0;2.1981,-5.1017,0;2.3665,-3.4907,0;3.6133,-6.131,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;-1.7333,-2.0149,0;0,1,0;6.0395,-7.8956,0;2.8702,-4.355,0;.7413,-6.3564,0;4.6426,-8.1162,0;5.819,-6.4987,0;4.422,-6.7192,0;5.2308,-7.3074,0;2.9178,-1.0115,0;.888,-3.6964,0;1.3363,-3.1992,0;.7948,-4.5885,0;1.9476,-5.5344,0;2.8229,-3.2864,0;3.9074,-5.7267,0;3.3192,-6.5354,0;-1.3017,-.2592,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;.2521,-6.4598,0;
Duplicates	DB04457_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04457_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04457_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04457_t1.sdf