CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02857 (3130)

Formula C₁₀H₁₃N₅O₅

MW 283.24

InChIKey NYHBQMYGNKIUIF-CBSFVCJONA-N

Entry_Date 2023-09-01

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 -131.13068

PM7_Total_Energy_ev -3809.96779

PM7_Electronic_Energy_ev -25686.28766

PM7_Dipole_Debye 7.18537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.098

PM7_LUMO_Energy_ev -0.462

PM7_COSMO_Area_square_ang 266.81

PM7_COSMO_Volue_cubic_ang 296.61

PM7_Electron_Affinity_ev 0.462

PM7_Ionization_Energy_ev 9.098

PM7_Energy_Gap_ev 8.636

PM7_Global_Hardness_ev 4.318

PM7_Global_Softness_ev 0.2315886984715146

PM7_Chemical_Potential_ev -4.78

PM7_Electronigativity_ev 4.78

PM7_Back_Donation_Energy_ev -1.0795

PM7_Electrophilicity_ev 2.645715609078277

OPENEYE_Name 2-amino-9-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1~{H}-purin-6-one

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

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

InChI 1/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)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/c11-10-13-7-4(8(19)14-10)12-2-15(7)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:10,1,8,2,6,7,3,4,9,5,15,11,12,14,13,20,18,19,16,17/F:m/rA:33cCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s2;s3d5;s1s3s9;s4s5;s5;d4;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;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.0735,-3.7767,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-.9052,-3.5712,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.0293,-4.266,0;.1762,-3.2874,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.2388,-3.9436,0;

Duplicates DB02857

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02857.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02857.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02857.sdf

Formula	C₁₀H₁₃N₅O₅
MW	283.24
InChIKey	NYHBQMYGNKIUIF-CBSFVCJONA-N
Entry_Date	2023-09-01
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	-131.13068
PM7_Total_Energy_ev	-3809.96779
PM7_Electronic_Energy_ev	-25686.28766
PM7_Dipole_Debye	7.18537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.098
PM7_LUMO_Energy_ev	-0.462
PM7_COSMO_Area_square_ang	266.81
PM7_COSMO_Volue_cubic_ang	296.61
PM7_Electron_Affinity_ev	0.462
PM7_Ionization_Energy_ev	9.098
PM7_Energy_Gap_ev	8.636
PM7_Global_Hardness_ev	4.318
PM7_Global_Softness_ev	0.2315886984715146
PM7_Chemical_Potential_ev	-4.78
PM7_Electronigativity_ev	4.78
PM7_Back_Donation_Energy_ev	-1.0795
PM7_Electrophilicity_ev	2.645715609078277
OPENEYE_Name	2-amino-9-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1~{H}-purin-6-one
SMILES	c1nc2c(n1C3C(C(C(O3)CO)O)O)nc([nH]c2=O)N
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(N)[nH]c2=O
InChI	1/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)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/c11-10-13-7-4(8(19)14-10)12-2-15(7)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:10,1,8,2,6,7,3,4,9,5,15,11,12,14,13,20,18,19,16,17/F:m/rA:33cCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s2;s3d5;s1s3s9;s4s5;s5;d4;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;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.0735,-3.7767,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-.9052,-3.5712,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.0293,-4.266,0;.1762,-3.2874,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.2388,-3.9436,0;
Duplicates	DB02857
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02857.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02857.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02857.sdf