CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03015_p7_t0 (3299)

Formula C₁₀H₁₆N₄O₅

MW 272.26

InChIKey WGRXVKRHIMUTPD-UHTDZPFCNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -2.74

logP -2.0587

PSA 146.75

MR 70.3643

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 222.15782

PM7_Total_Energy_ev -3648.08501

PM7_Electronic_Energy_ev -24996.62616

PM7_Dipole_Debye 11.36331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.976

PM7_LUMO_Energy_ev -8.625

PM7_COSMO_Area_square_ang 264.44

PM7_COSMO_Volue_cubic_ang 290.63

PM7_Electron_Affinity_ev 8.625

PM7_Ionization_Energy_ev 15.976

PM7_Energy_Gap_ev 7.351

PM7_Global_Hardness_ev 3.6755

PM7_Global_Softness_ev 0.2720718269623181

PM7_Chemical_Potential_ev -12.3005

PM7_Electronigativity_ev 12.3005

PM7_Back_Donation_Energy_ev -0.918875

PM7_Electrophilicity_ev 20.582546626309345

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R})-2-[(6~{S})-6-hydroxy-6,7-dihydro-3~{H}-purine-1,9-diium-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

SMILES c1[nH]c2c([n+]1C3C(C(C(O3)CO)O)O)NC=[NH+]C2O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c[nH]c2c1NC=[NH][C@H]2O

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/h2-4,6-7,9-10,15-18H,1H2,(H,11,12)/p+2/fC10H16N4O5/h11-13H/q+2

InChI_3D 1S/C10H16N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,9-13,15-18H,1H2/t4-,6-,7-,9+,10-/m1/s1

AuxInfo 1/5/N:10,4,1,8,2,6,7,3,5,9,14,11,12,13,19,17,18,16,15/F:m/rA:35cCCCCCCCCCCN+NN+NOOOOOHHHHHHHHHHHHHHHH/rB:;d2;;s2;;s6;s6;s7;s8;d4s5;s1s2;d1s3s9;s3s4;s8s9;s5;s6;s7;s10;s1;s4;s5;s6;s7;s8;s9;s10;s10;s12;s14;s16;s17;s18;s19;s11;/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;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,-2.0116,0;3.0528,-2.3694,0;-.6443,.7648,0;2.679,-5.6469,0;.4908,-3.7742,0;5.5641,-1.0769,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;.3221,.3824,0;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;1.9803,.2786,0;-.0003,-2.5116,0;-.4742,1.235,0;3.0134,-6.0185,0;.241,-4.2073,0;6.0529,-1.1821,0;-1.3017,-.2592,0;

Duplicates DB03015_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03015_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03015_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03015_p7_t0.sdf

Formula	C₁₀H₁₆N₄O₅
MW	272.26
InChIKey	WGRXVKRHIMUTPD-UHTDZPFCNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-2.74
logP	-2.0587
PSA	146.75
MR	70.3643
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	222.15782
PM7_Total_Energy_ev	-3648.08501
PM7_Electronic_Energy_ev	-24996.62616
PM7_Dipole_Debye	11.36331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.976
PM7_LUMO_Energy_ev	-8.625
PM7_COSMO_Area_square_ang	264.44
PM7_COSMO_Volue_cubic_ang	290.63
PM7_Electron_Affinity_ev	8.625
PM7_Ionization_Energy_ev	15.976
PM7_Energy_Gap_ev	7.351
PM7_Global_Hardness_ev	3.6755
PM7_Global_Softness_ev	0.2720718269623181
PM7_Chemical_Potential_ev	-12.3005
PM7_Electronigativity_ev	12.3005
PM7_Back_Donation_Energy_ev	-0.918875
PM7_Electrophilicity_ev	20.582546626309345
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2-[(6~{S})-6-hydroxy-6,7-dihydro-3~{H}-purine-1,9-diium-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	c1[nH]c2c([n+]1C3C(C(C(O3)CO)O)O)NC=[NH+]C2O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c[nH]c2c1NC=[NH][C@H]2O
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/h2-4,6-7,9-10,15-18H,1H2,(H,11,12)/p+2/fC10H16N4O5/h11-13H/q+2
InChI_3D	1S/C10H16N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,9-13,15-18H,1H2/t4-,6-,7-,9+,10-/m1/s1
AuxInfo	1/5/N:10,4,1,8,2,6,7,3,5,9,14,11,12,13,19,17,18,16,15/F:m/rA:35cCCCCCCCCCCN+NN+NOOOOOHHHHHHHHHHHHHHHH/rB:;d2;;s2;;s6;s6;s7;s8;d4s5;s1s2;d1s3s9;s3s4;s8s9;s5;s6;s7;s10;s1;s4;s5;s6;s7;s8;s9;s10;s10;s12;s14;s16;s17;s18;s19;s11;/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;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,-2.0116,0;3.0528,-2.3694,0;-.6443,.7648,0;2.679,-5.6469,0;.4908,-3.7742,0;5.5641,-1.0769,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;.3221,.3824,0;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;1.9803,.2786,0;-.0003,-2.5116,0;-.4742,1.235,0;3.0134,-6.0185,0;.241,-4.2073,0;6.0529,-1.1821,0;-1.3017,-.2592,0;
Duplicates	DB03015_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03015_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03015_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03015_p7_t0.sdf