CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02472_t0 (2742)

Formula C₁₀H₁₄N₄O₅

MW 270.24

InChIKey ZWTNXGIZBOQCAJ-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.38

logP -2.3987

PSA 130.94

MR 69.0038

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.65815

PM7_Total_Energy_ev -3636.53806

PM7_Electronic_Energy_ev -24311.13626

PM7_Dipole_Debye 11.31594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.423

PM7_LUMO_Energy_ev 0.062

PM7_COSMO_Area_square_ang 256.97

PM7_COSMO_Volue_cubic_ang 285.87

PM7_Electron_Affinity_ev -0.062

PM7_Ionization_Energy_ev 7.423

PM7_Energy_Gap_ev 7.485

PM7_Global_Hardness_ev 3.7425

PM7_Global_Softness_ev 0.26720106880427524

PM7_Chemical_Potential_ev -3.6805

PM7_Electronigativity_ev 3.6805

PM7_Back_Donation_Energy_ev -0.935625

PM7_Electrophilicity_ev 1.809763560454242

OPENEYE_Name 9-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-7,8-dihydro-3~{H}-purin-6-one

SMILES c1nc(=O)c2c([nH]1)N(CN2)C3C(C(C(O3)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1CNc2c1[nH]cnc2=O

InChI 1/C10H14N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2,4,6-7,10,13,15-17H,1,3H2,(H,11,12,18)/f/h11H

InChI_3D 1S/C10H14N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2,4,6-7,10,13,15-17H,1,3H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1

AuxInfo 1/1/N:10,1,5,8,2,6,7,3,4,9,12,11,13,14,19,17,18,15,16/F:m/rA:33cCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s4;s1s3;s2s5;s3s5s9;d4;s8s9;s6;s7;s10;s1;s5;s5;s6;s7;s8;s9;s10;s10;s12;s13;s17;s18;s19;/rC:-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;2.4178,-1.0115,0;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;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.5641,-1.0769,0;-1.3007,-1.7643,0;2.7893,-.6769,0;2.7894,-1.3461,0;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;1.9803,.2786,0;3.0134,-6.0185,0;.241,-4.2073,0;6.0529,-1.1821,0;

Duplicates DB02472_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02472_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02472_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02472_t0.sdf

Formula	C₁₀H₁₄N₄O₅
MW	270.24
InChIKey	ZWTNXGIZBOQCAJ-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.38
logP	-2.3987
PSA	130.94
MR	69.0038
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.65815
PM7_Total_Energy_ev	-3636.53806
PM7_Electronic_Energy_ev	-24311.13626
PM7_Dipole_Debye	11.31594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.423
PM7_LUMO_Energy_ev	0.062
PM7_COSMO_Area_square_ang	256.97
PM7_COSMO_Volue_cubic_ang	285.87
PM7_Electron_Affinity_ev	-0.062
PM7_Ionization_Energy_ev	7.423
PM7_Energy_Gap_ev	7.485
PM7_Global_Hardness_ev	3.7425
PM7_Global_Softness_ev	0.26720106880427524
PM7_Chemical_Potential_ev	-3.6805
PM7_Electronigativity_ev	3.6805
PM7_Back_Donation_Energy_ev	-0.935625
PM7_Electrophilicity_ev	1.809763560454242
OPENEYE_Name	9-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-7,8-dihydro-3~{H}-purin-6-one
SMILES	c1nc(=O)c2c([nH]1)N(CN2)C3C(C(C(O3)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1CNc2c1[nH]cnc2=O
InChI	1/C10H14N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2,4,6-7,10,13,15-17H,1,3H2,(H,11,12,18)/f/h11H
InChI_3D	1S/C10H14N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2,4,6-7,10,13,15-17H,1,3H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
AuxInfo	1/1/N:10,1,5,8,2,6,7,3,4,9,12,11,13,14,19,17,18,15,16/F:m/rA:33cCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s4;s1s3;s2s5;s3s5s9;d4;s8s9;s6;s7;s10;s1;s5;s5;s6;s7;s8;s9;s10;s10;s12;s13;s17;s18;s19;/rC:-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;2.4178,-1.0115,0;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;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.5641,-1.0769,0;-1.3007,-1.7643,0;2.7893,-.6769,0;2.7894,-1.3461,0;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;1.9803,.2786,0;3.0134,-6.0185,0;.241,-4.2073,0;6.0529,-1.1821,0;
Duplicates	DB02472_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02472_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02472_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02472_t0.sdf