CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03493_t0 (3772)

Formula C₁₁H₁₆N₅O₅

MW 298.28

InChIKey OGHAROSJZRTIOK-TUVWHHRENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.06

logP -1.8809

PSA 151.55

MR 71.3635

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.20637

PM7_Total_Energy_ev -3967.00128

PM7_Electronic_Energy_ev -28361.34003

PM7_Dipole_Debye 7.42356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.925

PM7_LUMO_Energy_ev -4.329

PM7_COSMO_Area_square_ang 285.45

PM7_COSMO_Volue_cubic_ang 319.38

PM7_Electron_Affinity_ev 4.329

PM7_Ionization_Energy_ev 12.925

PM7_Energy_Gap_ev 8.596

PM7_Global_Hardness_ev 4.298

PM7_Global_Softness_ev 0.23266635644485809

PM7_Chemical_Potential_ev -8.627

PM7_Electronigativity_ev 8.627

PM7_Back_Donation_Energy_ev -1.0745

PM7_Electrophilicity_ev 8.658111796184272

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

SMILES c1n(c2c([n+]1C3C(C(C(O3)CO)O)O)[nH]c(nc2=O)N)C

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cn(c2c1[nH]c(N)nc2=O)C

InChI 1/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/fC11H16N5O5/h13H,12H2/q+1

InChI_3D 1S/C11H16N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H3,12,13,14,20)/t4-,6-,7-,10-/m1/s1

AuxInfo 1/5/N:10,11,1,8,2,6,7,3,4,9,5,16,15,12,13,14,21,19,20,17,18/F:m/CRV:16+1,20-1/rA:37cCCCCCCCCCCCNNN+NNOOOOOHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;;s8;s4d5;s1s2s10;d1s3s9;s3s5;s5;d4;s8s9;s6;s7;s11;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s15;s16;s16;s19;s20;s21;/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;2.1349,.7541,0;4.8931,-1.8184,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,-2.0116,0;-1.7333,-2.0149,0;0,1,0;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;1.6593,.9087,0;2.2894,1.2297,0;2.6104,.5996,0;5.2638,-2.1539,0;4.5223,-1.4829,0;-.0003,-2.5116,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;3.0134,-6.0185,0;.241,-4.2073,0;6.0529,-1.1821,0;

Duplicates DB03493_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03493_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03493_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03493_t0.sdf

Formula	C₁₁H₁₆N₅O₅
MW	298.28
InChIKey	OGHAROSJZRTIOK-TUVWHHRENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.06
logP	-1.8809
PSA	151.55
MR	71.3635
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.20637
PM7_Total_Energy_ev	-3967.00128
PM7_Electronic_Energy_ev	-28361.34003
PM7_Dipole_Debye	7.42356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.925
PM7_LUMO_Energy_ev	-4.329
PM7_COSMO_Area_square_ang	285.45
PM7_COSMO_Volue_cubic_ang	319.38
PM7_Electron_Affinity_ev	4.329
PM7_Ionization_Energy_ev	12.925
PM7_Energy_Gap_ev	8.596
PM7_Global_Hardness_ev	4.298
PM7_Global_Softness_ev	0.23266635644485809
PM7_Chemical_Potential_ev	-8.627
PM7_Electronigativity_ev	8.627
PM7_Back_Donation_Energy_ev	-1.0745
PM7_Electrophilicity_ev	8.658111796184272
OPENEYE_Name	2-amino-9-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-7-methyl-3~{H}-purin-9-ium-6-one
SMILES	c1n(c2c([n+]1C3C(C(C(O3)CO)O)O)[nH]c(nc2=O)N)C
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cn(c2c1[nH]c(N)nc2=O)C
InChI	1/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/fC11H16N5O5/h13H,12H2/q+1
InChI_3D	1S/C11H16N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H3,12,13,14,20)/t4-,6-,7-,10-/m1/s1
AuxInfo	1/5/N:10,11,1,8,2,6,7,3,4,9,5,16,15,12,13,14,21,19,20,17,18/F:m/CRV:16+1,20-1/rA:37cCCCCCCCCCCCNNN+NNOOOOOHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;;s8;s4d5;s1s2s10;d1s3s9;s3s5;s5;d4;s8s9;s6;s7;s11;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s15;s16;s16;s19;s20;s21;/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;2.1349,.7541,0;4.8931,-1.8184,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,-2.0116,0;-1.7333,-2.0149,0;0,1,0;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;1.6593,.9087,0;2.2894,1.2297,0;2.6104,.5996,0;5.2638,-2.1539,0;4.5223,-1.4829,0;-.0003,-2.5116,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;3.0134,-6.0185,0;.241,-4.2073,0;6.0529,-1.1821,0;
Duplicates	DB03493_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03493_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03493_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03493_t0.sdf