CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04047_t1 (4344)

Formula C₇H₆N₅O₈P₂

MW 350.1

InChIKey AMDUVUKDRBIVAH-BNIVULOJNA-K

Entry_Date 2023-09-01

Net_Charge -3

Number_Atoms 31

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 13

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -4.22

logP -0.3972

PSA 230.46

MR 70.3065

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -267.83969

PM7_Total_Energy_ev -4585.66031

PM7_Electronic_Energy_ev -27146.15736

PM7_Dipole_Debye 38.25864

PM7_Point_Group C1

PM7_HOMO_Energy_ev 2.723

PM7_LUMO_Energy_ev 6.222

PM7_COSMO_Area_square_ang 290.45

PM7_COSMO_Volue_cubic_ang 313.11

PM7_Electron_Affinity_ev -6.222

PM7_Ionization_Energy_ev -2.723

PM7_Energy_Gap_ev 3.499

PM7_Global_Hardness_ev 1.7495

PM7_Global_Softness_ev 0.5715918833952558

PM7_Chemical_Potential_ev 4.4725

PM7_Electronigativity_ev -4.4725

PM7_Back_Donation_Energy_ev -0.437375

PM7_Electrophilicity_ev 5.716849456987711

OPENEYE_Name [(2-amino-4-oxo-3~{H}-pteridin-6-yl)methoxy-oxido-phosphoryl] phosphate

SMILES c1c(nc2c(n1)nc([nH]c2=O)N)COP(=O)([O-])OP(=O)([O-])[O-]

Canonical_SMILES Nc1nc2ncc(nc2c(=O)[nH]1)CO[P@@](=O)(OP(=O)(O)O)O

InChI 1/C7H9N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1H,2H2,(H,17,18)(H2,14,15,16)(H3,8,9,11,12,13)/p-3/fC7H6N5O8P2/h12H,8H2/q-3

InChI_3D 1S/C7H9N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1H,2H2,(H,17,18)(H2,14,15,16)(H3,8,9,11,12,13)

AuxInfo 1/1/N:1,7,3,2,4,5,6,12,8,9,11,10,13,14,16,17,15,18,19,20,21,22/E:(14,15,16)(17,18)/F:m/E:m/rA:28cCCCCCCCNNNNNOOOO-O-O-OOPPHHHHHH/rB:;d1;s2;s2;;s3;s1d4;d2s3;s5s6;s4d6;s6;d5;;;;;;s7;;d14s16s17s20;d15s18s19s20;s1;s7;s7;s10;s12;s12;/rC:0,1.0057,0;1.7371,0,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8653,-.5012,0;.8679,1.5135,0;.8679,-.4978,0;3.4748,.0022,0;2.6012,1.5124,0;4.3394,1.5081,0;2.6037,-1.4989,0;-5.1919,-3.0074,0;-3.0972,-.6384,0;-4.8278,-1.6408,0;-3.8253,-3.3715,0;-2.0947,-2.369,0;-1.7306,-1.0025,0;-3.4613,-2.0049,0;-4.3266,-2.5061,0;-2.5959,-1.5037,0;-.4337,1.2544,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2582,0;

Duplicates DB04047_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04047_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04047_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04047_t1.sdf

Formula	C₇H₆N₅O₈P₂
MW	350.1
InChIKey	AMDUVUKDRBIVAH-BNIVULOJNA-K
Entry_Date	2023-09-01
Net_Charge	-3
Number_Atoms	31
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	13
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-4.22
logP	-0.3972
PSA	230.46
MR	70.3065
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-267.83969
PM7_Total_Energy_ev	-4585.66031
PM7_Electronic_Energy_ev	-27146.15736
PM7_Dipole_Debye	38.25864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	2.723
PM7_LUMO_Energy_ev	6.222
PM7_COSMO_Area_square_ang	290.45
PM7_COSMO_Volue_cubic_ang	313.11
PM7_Electron_Affinity_ev	-6.222
PM7_Ionization_Energy_ev	-2.723
PM7_Energy_Gap_ev	3.499
PM7_Global_Hardness_ev	1.7495
PM7_Global_Softness_ev	0.5715918833952558
PM7_Chemical_Potential_ev	4.4725
PM7_Electronigativity_ev	-4.4725
PM7_Back_Donation_Energy_ev	-0.437375
PM7_Electrophilicity_ev	5.716849456987711
OPENEYE_Name	[(2-amino-4-oxo-3~{H}-pteridin-6-yl)methoxy-oxido-phosphoryl] phosphate
SMILES	c1c(nc2c(n1)nc([nH]c2=O)N)COP(=O)([O-])OP(=O)([O-])[O-]
Canonical_SMILES	Nc1nc2ncc(nc2c(=O)[nH]1)CO[P@@](=O)(OP(=O)(O)O)O
InChI	1/C7H9N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1H,2H2,(H,17,18)(H2,14,15,16)(H3,8,9,11,12,13)/p-3/fC7H6N5O8P2/h12H,8H2/q-3
InChI_3D	1S/C7H9N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1H,2H2,(H,17,18)(H2,14,15,16)(H3,8,9,11,12,13)
AuxInfo	1/1/N:1,7,3,2,4,5,6,12,8,9,11,10,13,14,16,17,15,18,19,20,21,22/E:(14,15,16)(17,18)/F:m/E:m/rA:28cCCCCCCCNNNNNOOOO-O-O-OOPPHHHHHH/rB:;d1;s2;s2;;s3;s1d4;d2s3;s5s6;s4d6;s6;d5;;;;;;s7;;d14s16s17s20;d15s18s19s20;s1;s7;s7;s10;s12;s12;/rC:0,1.0057,0;1.7371,0,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8653,-.5012,0;.8679,1.5135,0;.8679,-.4978,0;3.4748,.0022,0;2.6012,1.5124,0;4.3394,1.5081,0;2.6037,-1.4989,0;-5.1919,-3.0074,0;-3.0972,-.6384,0;-4.8278,-1.6408,0;-3.8253,-3.3715,0;-2.0947,-2.369,0;-1.7306,-1.0025,0;-3.4613,-2.0049,0;-4.3266,-2.5061,0;-2.5959,-1.5037,0;-.4337,1.2544,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2582,0;
Duplicates	DB04047_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04047_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04047_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04047_t1.sdf