CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18107 (6828)

Formula C₁₀H₁₂N₄O₆

MW 284.23

InChIKey UBORTCNDUKBEOP-BAINRFMONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.64

logP -2.9756

PSA 153.46

MR 63.9208

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.72335

PM7_Total_Energy_ev -3906.34885

PM7_Electronic_Energy_ev -25847.66526

PM7_Dipole_Debye 10.93777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.378

PM7_LUMO_Energy_ev -0.301

PM7_COSMO_Area_square_ang 263.32

PM7_COSMO_Volue_cubic_ang 292.5

PM7_Electron_Affinity_ev 0.301

PM7_Ionization_Energy_ev 9.378

PM7_Energy_Gap_ev 9.077

PM7_Global_Hardness_ev 4.5385

PM7_Global_Softness_ev 0.22033711578715434

PM7_Chemical_Potential_ev -4.8395

PM7_Electronigativity_ev 4.8395

PM7_Back_Donation_Energy_ev -1.134625

PM7_Electrophilicity_ev 2.580231381513716

OPENEYE_Name 9-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3~{H}-purine-2,6-dione

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

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1[nH]c(=O)[nH]c2=O

InChI 1/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/f/h12-13H

InChI_3D 1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1

AuxInfo 1/1/N:10,1,8,2,6,7,3,4,9,5,11,13,14,12,20,18,19,15,16,17/F:m/rA:32cCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s2;s1s3s9;s3s5;s4s5;d4;d5;s8s9;s6;s7;s10;s1;s6;s7;s8;s9;s10;s10;s13;s14;s18;s19;s20;/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;1.8258,-.1969,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;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;5.2638,-2.1539,0;4.5223,-1.4829,0;-.0003,-2.5116,0;-1.3017,-.2592,0;3.0134,-6.0185,0;.241,-4.2073,0;6.0529,-1.1821,0;

Duplicates ChEBI18107

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18107.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18107.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18107.sdf

Formula	C₁₀H₁₂N₄O₆
MW	284.23
InChIKey	UBORTCNDUKBEOP-BAINRFMONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.64
logP	-2.9756
PSA	153.46
MR	63.9208
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.72335
PM7_Total_Energy_ev	-3906.34885
PM7_Electronic_Energy_ev	-25847.66526
PM7_Dipole_Debye	10.93777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.378
PM7_LUMO_Energy_ev	-0.301
PM7_COSMO_Area_square_ang	263.32
PM7_COSMO_Volue_cubic_ang	292.5
PM7_Electron_Affinity_ev	0.301
PM7_Ionization_Energy_ev	9.378
PM7_Energy_Gap_ev	9.077
PM7_Global_Hardness_ev	4.5385
PM7_Global_Softness_ev	0.22033711578715434
PM7_Chemical_Potential_ev	-4.8395
PM7_Electronigativity_ev	4.8395
PM7_Back_Donation_Energy_ev	-1.134625
PM7_Electrophilicity_ev	2.580231381513716
OPENEYE_Name	9-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3~{H}-purine-2,6-dione
SMILES	c1nc2c(n1C3C(C(C(O3)CO)O)O)[nH]c(=O)[nH]c2=O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1[nH]c(=O)[nH]c2=O
InChI	1/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/f/h12-13H
InChI_3D	1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
AuxInfo	1/1/N:10,1,8,2,6,7,3,4,9,5,11,13,14,12,20,18,19,15,16,17/F:m/rA:32cCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s2;s1s3s9;s3s5;s4s5;d4;d5;s8s9;s6;s7;s10;s1;s6;s7;s8;s9;s10;s10;s13;s14;s18;s19;s20;/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;1.8258,-.1969,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;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;5.2638,-2.1539,0;4.5223,-1.4829,0;-.0003,-2.5116,0;-1.3017,-.2592,0;3.0134,-6.0185,0;.241,-4.2073,0;6.0529,-1.1821,0;
Duplicates	ChEBI18107
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18107.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18107.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18107.sdf