CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04102_p0 (4400)

Formula C₁₀H₁₄N₆O₃

MW 266.26

InChIKey CQKMBZHLOYVGHW-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.45

logP -0.7321

PSA 145.33

MR 64.2194

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.72869

PM7_Total_Energy_ev -3419.25694

PM7_Electronic_Energy_ev -23107.33499

PM7_Dipole_Debye 1.00762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.192

PM7_LUMO_Energy_ev -0.597

PM7_COSMO_Area_square_ang 264.38

PM7_COSMO_Volue_cubic_ang 292.86

PM7_Electron_Affinity_ev 0.597

PM7_Ionization_Energy_ev 9.192

PM7_Energy_Gap_ev 8.595

PM7_Global_Hardness_ev 4.2975

PM7_Global_Softness_ev 0.2326934264107039

PM7_Chemical_Potential_ev -4.8945

PM7_Electronigativity_ev 4.8945

PM7_Back_Donation_Energy_ev -1.074375

PM7_Electrophilicity_ev 2.787217015706806

OPENEYE_Name (2~{R},3~{S},4~{R},5~{R})-4-amino-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CO)O)N

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)N)n1cnc2c1ncnc2N

InChI 1/C10H14N6O3/c11-5-7(18)4(1-17)19-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1,11H2,(H2,12,13,14)/f/h12H2

InChI_3D 1S/C10H14N6O3/c11-5-7(18)4(1-17)19-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1,11H2,(H2,12,13,14)/t4-,5-,7-,10-/m1/s1

AuxInfo 1/1/N:10,1,2,8,6,3,7,5,4,9,16,15,12,11,13,14,19,18,17/F:m/rA:33cCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s6;s8;d1s4;s1d5;d2s3;s2s4s9;s5;s6;s8s9;s7;s10;s1;s2;s6;s7;s8;s9;s10;s10;s15;s15;s16;s16;s18;s19;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;2.2352,-3.7722,0;3.2145,-3.9819,0;3.7187,-3.1165,0;2.1348,-2.7774,0;4.8929,-1.8189,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.0482,-5.5122,0;3.0479,-2.3687,0;4.811,-4.6986,0;5.564,-1.0775,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7352,-3.7706,0;3.0589,-4.4571,0;4.1222,-3.4117,0;1.6455,-2.8803,0;4.5222,-1.4834,0;5.2637,-2.1545,0;-.433,1.25,0;.433,1.25,0;1.591,-5.7145,0;2.452,-5.8071,0;4.8618,-5.196,0;5.4107,-.6016,0;

Duplicates DB04102_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04102_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04102_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04102_p0.sdf

Formula	C₁₀H₁₄N₆O₃
MW	266.26
InChIKey	CQKMBZHLOYVGHW-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.45
logP	-0.7321
PSA	145.33
MR	64.2194
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.72869
PM7_Total_Energy_ev	-3419.25694
PM7_Electronic_Energy_ev	-23107.33499
PM7_Dipole_Debye	1.00762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.192
PM7_LUMO_Energy_ev	-0.597
PM7_COSMO_Area_square_ang	264.38
PM7_COSMO_Volue_cubic_ang	292.86
PM7_Electron_Affinity_ev	0.597
PM7_Ionization_Energy_ev	9.192
PM7_Energy_Gap_ev	8.595
PM7_Global_Hardness_ev	4.2975
PM7_Global_Softness_ev	0.2326934264107039
PM7_Chemical_Potential_ev	-4.8945
PM7_Electronigativity_ev	4.8945
PM7_Back_Donation_Energy_ev	-1.074375
PM7_Electrophilicity_ev	2.787217015706806
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R})-4-amino-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CO)O)N
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)N)n1cnc2c1ncnc2N
InChI	1/C10H14N6O3/c11-5-7(18)4(1-17)19-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1,11H2,(H2,12,13,14)/f/h12H2
InChI_3D	1S/C10H14N6O3/c11-5-7(18)4(1-17)19-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1,11H2,(H2,12,13,14)/t4-,5-,7-,10-/m1/s1
AuxInfo	1/1/N:10,1,2,8,6,3,7,5,4,9,16,15,12,11,13,14,19,18,17/F:m/rA:33cCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s6;s8;d1s4;s1d5;d2s3;s2s4s9;s5;s6;s8s9;s7;s10;s1;s2;s6;s7;s8;s9;s10;s10;s15;s15;s16;s16;s18;s19;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;2.2352,-3.7722,0;3.2145,-3.9819,0;3.7187,-3.1165,0;2.1348,-2.7774,0;4.8929,-1.8189,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.0482,-5.5122,0;3.0479,-2.3687,0;4.811,-4.6986,0;5.564,-1.0775,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7352,-3.7706,0;3.0589,-4.4571,0;4.1222,-3.4117,0;1.6455,-2.8803,0;4.5222,-1.4834,0;5.2637,-2.1545,0;-.433,1.25,0;.433,1.25,0;1.591,-5.7145,0;2.452,-5.8071,0;4.8618,-5.196,0;5.4107,-.6016,0;
Duplicates	DB04102_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04102_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04102_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04102_p0.sdf