CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03593 (3874)

Formula C₁₁H₁₇N₅O₈P

MW 378.26

InChIKey AOKQNZVJJXPUQA-DJJUWBGSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 13

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -2.74

logP -1.7639

PSA 207.89

MR 82.2738

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.50048

PM7_Total_Energy_ev -5045.73513

PM7_Electronic_Energy_ev -37491.58649

PM7_Dipole_Debye 5.69573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.77

PM7_LUMO_Energy_ev -4.183

PM7_COSMO_Area_square_ang 330.95

PM7_COSMO_Volue_cubic_ang 385.38

PM7_Electron_Affinity_ev 4.183

PM7_Ionization_Energy_ev 12.77

PM7_Energy_Gap_ev 8.587

PM7_Global_Hardness_ev 4.2935

PM7_Global_Softness_ev 0.232910213112845

PM7_Chemical_Potential_ev -8.4765

PM7_Electronigativity_ev 8.4765

PM7_Back_Donation_Energy_ev -1.073375

PM7_Electrophilicity_ev 8.36742194596483

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-(2-amino-7-methyl-6-oxo-1~{H}-purin-7-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES c1n(c2c([n+]1C)c(=O)[nH]c(n2)N)C3C(C(C(O3)COP(=O)(O)O)O)O

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cn(c2c1nc(N)[nH]c2=O)C)COP(=O)(O)O

InChI 1/C11H16N5O8P/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H4-,12,13,14,19,20,21,22)/p+1/fC11H17N5O8P/h14,20-21H,12H2/q+1

InChI_3D 1S/C11H17N5O8P/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H2,20,21,22)(H3,12,13,14,19)/t4-,6-,7-,10-/m1/s1

AuxInfo 1/2/N:10,11,1,8,2,6,7,3,4,9,5,16,12,15,14,13,20,21,17,18,22,23,24,19,25/E:(20,21,22)/F:10,11,1,8,2,6,7,3,4,9,5,16,12,15,14,13,20,21,17,22,23,18,24,19,25/E:(20,21)/CRV:15+1,21-1/rA:42cCCCCCCCCCCCNNN+NNOOOOOOOOPHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;;s8;s3d5;s1s3s9;d1s2s10;s4s5;s5;d4;;s8s9;s6;s7;;;s11;d18s22s23s24;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s15;s16;s16;s20;s21;s22;s23;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;2.1349,.7541,0;.512,-5.6468,0;0,-2.0116,0;1.8258,-1.8263,0;1.8258,-.1969,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;-.4138,-8.5003,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.0564,-7.2405,0;.846,-7.8578,0;.2034,-6.598,0;-.1052,-7.5492,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;1.6593,.9087,0;2.6104,.5996,0;2.2894,1.2297,0;.9876,-5.8011,0;.0365,-5.4925,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.4278,-7.5753,0;1.2174,-7.5231,0;

Duplicates DB03593

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03593.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03593.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03593.sdf

Formula	C₁₁H₁₇N₅O₈P
MW	378.26
InChIKey	AOKQNZVJJXPUQA-DJJUWBGSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	13
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-2.74
logP	-1.7639
PSA	207.89
MR	82.2738
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.50048
PM7_Total_Energy_ev	-5045.73513
PM7_Electronic_Energy_ev	-37491.58649
PM7_Dipole_Debye	5.69573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.77
PM7_LUMO_Energy_ev	-4.183
PM7_COSMO_Area_square_ang	330.95
PM7_COSMO_Volue_cubic_ang	385.38
PM7_Electron_Affinity_ev	4.183
PM7_Ionization_Energy_ev	12.77
PM7_Energy_Gap_ev	8.587
PM7_Global_Hardness_ev	4.2935
PM7_Global_Softness_ev	0.232910213112845
PM7_Chemical_Potential_ev	-8.4765
PM7_Electronigativity_ev	8.4765
PM7_Back_Donation_Energy_ev	-1.073375
PM7_Electrophilicity_ev	8.36742194596483
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-(2-amino-7-methyl-6-oxo-1~{H}-purin-7-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1n(c2c([n+]1C)c(=O)[nH]c(n2)N)C3C(C(C(O3)COP(=O)(O)O)O)O
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cn(c2c1nc(N)[nH]c2=O)C)COP(=O)(O)O
InChI	1/C11H16N5O8P/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H4-,12,13,14,19,20,21,22)/p+1/fC11H17N5O8P/h14,20-21H,12H2/q+1
InChI_3D	1S/C11H17N5O8P/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H2,20,21,22)(H3,12,13,14,19)/t4-,6-,7-,10-/m1/s1
AuxInfo	1/2/N:10,11,1,8,2,6,7,3,4,9,5,16,12,15,14,13,20,21,17,18,22,23,24,19,25/E:(20,21,22)/F:10,11,1,8,2,6,7,3,4,9,5,16,12,15,14,13,20,21,17,22,23,18,24,19,25/E:(20,21)/CRV:15+1,21-1/rA:42cCCCCCCCCCCCNNN+NNOOOOOOOOPHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;;s8;s3d5;s1s3s9;d1s2s10;s4s5;s5;d4;;s8s9;s6;s7;;;s11;d18s22s23s24;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s15;s16;s16;s20;s21;s22;s23;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;2.1349,.7541,0;.512,-5.6468,0;0,-2.0116,0;1.8258,-1.8263,0;1.8258,-.1969,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;-.4138,-8.5003,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.0564,-7.2405,0;.846,-7.8578,0;.2034,-6.598,0;-.1052,-7.5492,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;1.6593,.9087,0;2.6104,.5996,0;2.2894,1.2297,0;.9876,-5.8011,0;.0365,-5.4925,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.4278,-7.5753,0;1.2174,-7.5231,0;
Duplicates	DB03593
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03593.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03593.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03593.sdf