CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3927_t0 (1566)

Formula C₁₀H₁₃N₅O₅

MW 283.24

InChIKey MIKUYHXYGGJMLM-CBSFVCJONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.54

logP -2.1055

PSA 159.51

MR 65.4995

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.22717

PM7_Total_Energy_ev -3809.93857

PM7_Electronic_Energy_ev -25598.678

PM7_Dipole_Debye 9.60214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.328

PM7_LUMO_Energy_ev -0.236

PM7_COSMO_Area_square_ang 267.79

PM7_COSMO_Volue_cubic_ang 298.53

PM7_Electron_Affinity_ev 0.236

PM7_Ionization_Energy_ev 9.328

PM7_Energy_Gap_ev 9.092

PM7_Global_Hardness_ev 4.546

PM7_Global_Softness_ev 0.21997360316761988

PM7_Chemical_Potential_ev -4.782

PM7_Electronigativity_ev 4.782

PM7_Back_Donation_Energy_ev -1.1365

PM7_Electrophilicity_ev 2.5151258249010118

OPENEYE_Name 6-amino-9-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3~{H}-purin-2-one

SMILES c1nc2c(n1C3C(C(C(O3)CO)O)O)[nH]c(=O)nc2N

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1[nH]c(=O)nc2N

InChI 1/C10H13N5O5/c11-7-4-8(14-10(19)13-7)15(2-12-4)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/f/h14H,11H2

InChI_3D 1S/C10H13N5O5/c11-7-4-8(14-10(19)13-7)15(2-12-4)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1

AuxInfo 1/1/N:10,1,8,2,6,7,4,3,9,5,15,11,12,14,13,20,18,19,16,17/F:m/rA:33cCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s2;d4s5;s1s3s9;s3s5;s4;d5;s8s9;s6;s7;s10;s1;s6;s7;s8;s9;s10;s10;s14;s15;s15;s18;s19;s20;/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;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;0,1,0;-1.7333,-2.0149,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.5641,-1.0769,0;2.9178,-1.0115,0;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;-.0003,-2.5116,0;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;6.0529,-1.1821,0;

Duplicates ChEBI3927_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3927_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3927_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3927_t0.sdf

Formula	C₁₀H₁₃N₅O₅
MW	283.24
InChIKey	MIKUYHXYGGJMLM-CBSFVCJONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.54
logP	-2.1055
PSA	159.51
MR	65.4995
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.22717
PM7_Total_Energy_ev	-3809.93857
PM7_Electronic_Energy_ev	-25598.678
PM7_Dipole_Debye	9.60214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.328
PM7_LUMO_Energy_ev	-0.236
PM7_COSMO_Area_square_ang	267.79
PM7_COSMO_Volue_cubic_ang	298.53
PM7_Electron_Affinity_ev	0.236
PM7_Ionization_Energy_ev	9.328
PM7_Energy_Gap_ev	9.092
PM7_Global_Hardness_ev	4.546
PM7_Global_Softness_ev	0.21997360316761988
PM7_Chemical_Potential_ev	-4.782
PM7_Electronigativity_ev	4.782
PM7_Back_Donation_Energy_ev	-1.1365
PM7_Electrophilicity_ev	2.5151258249010118
OPENEYE_Name	6-amino-9-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3~{H}-purin-2-one
SMILES	c1nc2c(n1C3C(C(C(O3)CO)O)O)[nH]c(=O)nc2N
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1[nH]c(=O)nc2N
InChI	1/C10H13N5O5/c11-7-4-8(14-10(19)13-7)15(2-12-4)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/f/h14H,11H2
InChI_3D	1S/C10H13N5O5/c11-7-4-8(14-10(19)13-7)15(2-12-4)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
AuxInfo	1/1/N:10,1,8,2,6,7,4,3,9,5,15,11,12,14,13,20,18,19,16,17/F:m/rA:33cCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s2;d4s5;s1s3s9;s3s5;s4;d5;s8s9;s6;s7;s10;s1;s6;s7;s8;s9;s10;s10;s14;s15;s15;s18;s19;s20;/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;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;0,1,0;-1.7333,-2.0149,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.5641,-1.0769,0;2.9178,-1.0115,0;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;-.0003,-2.5116,0;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;6.0529,-1.1821,0;
Duplicates	ChEBI3927_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3927_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3927_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3927_t0.sdf