CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04566 (4869)

Formula C₁₀H₁₃N₄O₈P

MW 348.21

InChIKey GRSZFWQUAKGDAV-CJAOATINNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -2.9

logP -2.1519

PSA 189.83

MR 72.0054

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -331.42621

PM7_Total_Energy_ev -4688.50913

PM7_Electronic_Energy_ev -32071.0817

PM7_Dipole_Debye 7.10202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.376

PM7_LUMO_Energy_ev -0.76

PM7_COSMO_Area_square_ang 302.41

PM7_COSMO_Volue_cubic_ang 344.88

PM7_Electron_Affinity_ev 0.76

PM7_Ionization_Energy_ev 9.376

PM7_Energy_Gap_ev 8.616

PM7_Global_Hardness_ev 4.308

PM7_Global_Softness_ev 0.23212627669452182

PM7_Chemical_Potential_ev -5.068

PM7_Electronigativity_ev 5.068

PM7_Back_Donation_Energy_ev -1.077

PM7_Electrophilicity_ev 2.981038068709378

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

SMILES c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)nc[nH]c2=O

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc[nH]c2=O)COP(=O)(O)O

InChI 1/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/f/h12,18-19H

InChI_3D 1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

AuxInfo 1/1/N:10,4,1,8,2,6,7,3,5,9,12,14,11,13,18,19,15,16,20,21,22,17,23/E:(18,19,20)/F:10,4,1,8,2,6,7,3,5,9,12,14,11,13,18,19,15,20,21,16,22,17,23/E:(18,19)/rA:36cCCCCCCCCCCNNNNOOOOOOOOPHHHHHHHHHHHHH/rB:;d2;;s2;;s6;s6;s7;s8;d1s2;s3d4;s1s3s9;s4s5;d5;;s8s9;s6;s7;;;s10;d16s20s21s22;s1;s4;s6;s7;s8;s9;s10;s10;s14;s18;s19;s20;s21;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-.868,-1.5137,0;;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;4.8931,-1.8184,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;0,1,0;6.9061,.406,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.4937,.3355,0;6.9765,-1.0065,0;5.5641,-1.0769,0;6.2351,-.3355,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;5.2638,-2.1539,0;4.5223,-1.4829,0;-1.3017,-.2592,0;3.0134,-6.0185,0;.241,-4.2073,0;5.5988,.8243,0;6.8713,-1.4953,0;

Duplicates DB04566

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04566.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04566.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04566.sdf

Formula	C₁₀H₁₃N₄O₈P
MW	348.21
InChIKey	GRSZFWQUAKGDAV-CJAOATINNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-2.9
logP	-2.1519
PSA	189.83
MR	72.0054
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-331.42621
PM7_Total_Energy_ev	-4688.50913
PM7_Electronic_Energy_ev	-32071.0817
PM7_Dipole_Debye	7.10202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.376
PM7_LUMO_Energy_ev	-0.76
PM7_COSMO_Area_square_ang	302.41
PM7_COSMO_Volue_cubic_ang	344.88
PM7_Electron_Affinity_ev	0.76
PM7_Ionization_Energy_ev	9.376
PM7_Energy_Gap_ev	8.616
PM7_Global_Hardness_ev	4.308
PM7_Global_Softness_ev	0.23212627669452182
PM7_Chemical_Potential_ev	-5.068
PM7_Electronigativity_ev	5.068
PM7_Back_Donation_Energy_ev	-1.077
PM7_Electrophilicity_ev	2.981038068709378
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-(6-oxo-1~{H}-purin-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)nc[nH]c2=O
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc[nH]c2=O)COP(=O)(O)O
InChI	1/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/f/h12,18-19H
InChI_3D	1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
AuxInfo	1/1/N:10,4,1,8,2,6,7,3,5,9,12,14,11,13,18,19,15,16,20,21,22,17,23/E:(18,19,20)/F:10,4,1,8,2,6,7,3,5,9,12,14,11,13,18,19,15,20,21,16,22,17,23/E:(18,19)/rA:36cCCCCCCCCCCNNNNOOOOOOOOPHHHHHHHHHHHHH/rB:;d2;;s2;;s6;s6;s7;s8;d1s2;s3d4;s1s3s9;s4s5;d5;;s8s9;s6;s7;;;s10;d16s20s21s22;s1;s4;s6;s7;s8;s9;s10;s10;s14;s18;s19;s20;s21;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-.868,-1.5137,0;;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;4.8931,-1.8184,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;0,1,0;6.9061,.406,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.4937,.3355,0;6.9765,-1.0065,0;5.5641,-1.0769,0;6.2351,-.3355,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;5.2638,-2.1539,0;4.5223,-1.4829,0;-1.3017,-.2592,0;3.0134,-6.0185,0;.241,-4.2073,0;5.5988,.8243,0;6.8713,-1.4953,0;
Duplicates	DB04566
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04566.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04566.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04566.sdf