CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02502_t1 (2779)

Formula C₁₀H₁₃N₅O₅

MW 283.24

InChIKey HCAJQHYUCKICQH-LQQNEYPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.05

logP -1.783

PSA 159.25

MR 67.1634

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.77483

PM7_Total_Energy_ev -3811.11899

PM7_Electronic_Energy_ev -26230.31129

PM7_Dipole_Debye 7.19111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.643

PM7_LUMO_Energy_ev -0.499

PM7_COSMO_Area_square_ang 258.23

PM7_COSMO_Volue_cubic_ang 293.44

PM7_Electron_Affinity_ev 0.499

PM7_Ionization_Energy_ev 8.643

PM7_Energy_Gap_ev 8.144

PM7_Global_Hardness_ev 4.072

PM7_Global_Softness_ev 0.2455795677799607

PM7_Chemical_Potential_ev -4.571

PM7_Electronigativity_ev 4.571

PM7_Back_Donation_Energy_ev -1.018

PM7_Electrophilicity_ev 2.565574778978389

OPENEYE_Name 2-amino-9-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,7-dihydropurine-6,8-dione

SMILES c12c(nc([nH]c1=O)N)n(c(=O)[nH]2)C3CC(C(O3)CO)O

Canonical_SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1c(=O)[nH]c2c1nc(N)[nH]c2=O

InChI 1/C10H13N5O5/c11-9-13-7-6(8(18)14-9)12-10(19)15(7)5-1-3(17)4(2-16)20-5/h3-5,16-17H,1-2H2,(H,12,19)(H3,11,13,14,18)/f/h12,14H,11H2

InChI_3D 1S/C10H13N5O5/c11-9-13-7-6(8(18)14-9)12-10(19)15(7)5-1-3(17)4(2-16)20-5/h3-5,16-17H,1-2H2,(H,12,19)(H3,11,13,14,18)/t3-,4+,5+/m0/s1

AuxInfo 1/1/N:6,10,7,8,9,1,2,4,5,3,15,11,12,14,13,20,19,16,18,17/F:m/rA:33cCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHH/rB:d1;;s1;;;s6;s7;s6;s8;s1s3;s2d5;s2s3s9;s4s5;s5;d4;s8s9;d3;s7;s10;s6;s6;s7;s8;s9;s10;s10;s11;s14;s15;s15;s19;s20;/rC:.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.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;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;2.8702,-4.355,0;3.4178,-1.0114,0;.7413,-6.3564,0;4.422,-6.7192,0;.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;1.9803,.2786,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;.2521,-6.4598,0;4.8789,-6.5161,0;

Duplicates DB02502_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02502_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02502_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02502_t1.sdf

Formula	C₁₀H₁₃N₅O₅
MW	283.24
InChIKey	HCAJQHYUCKICQH-LQQNEYPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.05
logP	-1.783
PSA	159.25
MR	67.1634
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.77483
PM7_Total_Energy_ev	-3811.11899
PM7_Electronic_Energy_ev	-26230.31129
PM7_Dipole_Debye	7.19111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.643
PM7_LUMO_Energy_ev	-0.499
PM7_COSMO_Area_square_ang	258.23
PM7_COSMO_Volue_cubic_ang	293.44
PM7_Electron_Affinity_ev	0.499
PM7_Ionization_Energy_ev	8.643
PM7_Energy_Gap_ev	8.144
PM7_Global_Hardness_ev	4.072
PM7_Global_Softness_ev	0.2455795677799607
PM7_Chemical_Potential_ev	-4.571
PM7_Electronigativity_ev	4.571
PM7_Back_Donation_Energy_ev	-1.018
PM7_Electrophilicity_ev	2.565574778978389
OPENEYE_Name	2-amino-9-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,7-dihydropurine-6,8-dione
SMILES	c12c(nc([nH]c1=O)N)n(c(=O)[nH]2)C3CC(C(O3)CO)O
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1O)n1c(=O)[nH]c2c1nc(N)[nH]c2=O
InChI	1/C10H13N5O5/c11-9-13-7-6(8(18)14-9)12-10(19)15(7)5-1-3(17)4(2-16)20-5/h3-5,16-17H,1-2H2,(H,12,19)(H3,11,13,14,18)/f/h12,14H,11H2
InChI_3D	1S/C10H13N5O5/c11-9-13-7-6(8(18)14-9)12-10(19)15(7)5-1-3(17)4(2-16)20-5/h3-5,16-17H,1-2H2,(H,12,19)(H3,11,13,14,18)/t3-,4+,5+/m0/s1
AuxInfo	1/1/N:6,10,7,8,9,1,2,4,5,3,15,11,12,14,13,20,19,16,18,17/F:m/rA:33cCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHH/rB:d1;;s1;;;s6;s7;s6;s8;s1s3;s2d5;s2s3s9;s4s5;s5;d4;s8s9;d3;s7;s10;s6;s6;s7;s8;s9;s10;s10;s11;s14;s15;s15;s19;s20;/rC:.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.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;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;2.8702,-4.355,0;3.4178,-1.0114,0;.7413,-6.3564,0;4.422,-6.7192,0;.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;1.9803,.2786,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;.2521,-6.4598,0;4.8789,-6.5161,0;
Duplicates	DB02502_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02502_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02502_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02502_t1.sdf