CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183886 (98634)

Formula C₁₁H₁₄N₄O₅

MW 282.26

InChIKey ABXDBVMGRKZFRC-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.81

logP -1.6148

PSA 122.49

MR 65.8253

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.03425

PM7_Total_Energy_ev -3759.66826

PM7_Electronic_Energy_ev -25555.06186

PM7_Dipole_Debye 6.35891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.546

PM7_LUMO_Energy_ev -0.929

PM7_COSMO_Area_square_ang 273.68

PM7_COSMO_Volue_cubic_ang 304.58

PM7_Electron_Affinity_ev 0.929

PM7_Ionization_Energy_ev 9.546

PM7_Energy_Gap_ev 8.617

PM7_Global_Hardness_ev 4.3085

PM7_Global_Softness_ev 0.23209933851688522

PM7_Chemical_Potential_ev -5.2375

PM7_Electronigativity_ev 5.2375

PM7_Back_Donation_Energy_ev -1.077125

PM7_Electrophilicity_ev 3.1834056226064757

OPENEYE_Name 9-[(2~{R},3~{R},4~{S},5~{R})-3-hydroxy-5-(hydroxymethyl)-4-methoxy-tetrahydrofuran-2-yl]-1~{H}-purin-6-one

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

Canonical_SMILES CO[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O

InChI 1/C11H14N4O5/c1-19-8-5(2-16)20-11(7(8)17)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)/f/h13H

InChI_3D 1S/C11H14N4O5/c1-19-8-5(2-16)20-11(7(8)17)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)/t5-,7-,8-,11-/m1/s1

AuxInfo 1/1/N:10,11,4,1,8,2,7,6,3,5,9,13,15,12,14,19,18,16,20,17/F:m/rA:34cCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHH/rB:;d2;;s2;;s6;s6;s7;;s8;d1s2;s3d4;s1s3s9;s4s5;d5;s8s9;s7;s11;s6s10;s1;s4;s6;s7;s8;s9;s10;s10;s10;s11;s11;s15;s18;s19;/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;2.6017,-5.8846,0;4.8931,-1.8184,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;0,1,0;3.0528,-2.3694,0;.4908,-3.7742,0;5.5641,-1.0769,0;2.9109,-4.9336,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;3.0771,-6.0392,0;2.1262,-5.73,0;2.447,-6.3601,0;5.2638,-2.1539,0;4.5223,-1.4829,0;-1.3017,-.2592,0;.241,-4.2073,0;6.0529,-1.1821,0;

Duplicates ChEBI183886

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183886.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183886.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183886.sdf

Formula	C₁₁H₁₄N₄O₅
MW	282.26
InChIKey	ABXDBVMGRKZFRC-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.81
logP	-1.6148
PSA	122.49
MR	65.8253
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.03425
PM7_Total_Energy_ev	-3759.66826
PM7_Electronic_Energy_ev	-25555.06186
PM7_Dipole_Debye	6.35891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.546
PM7_LUMO_Energy_ev	-0.929
PM7_COSMO_Area_square_ang	273.68
PM7_COSMO_Volue_cubic_ang	304.58
PM7_Electron_Affinity_ev	0.929
PM7_Ionization_Energy_ev	9.546
PM7_Energy_Gap_ev	8.617
PM7_Global_Hardness_ev	4.3085
PM7_Global_Softness_ev	0.23209933851688522
PM7_Chemical_Potential_ev	-5.2375
PM7_Electronigativity_ev	5.2375
PM7_Back_Donation_Energy_ev	-1.077125
PM7_Electrophilicity_ev	3.1834056226064757
OPENEYE_Name	9-[(2~{R},3~{R},4~{S},5~{R})-3-hydroxy-5-(hydroxymethyl)-4-methoxy-tetrahydrofuran-2-yl]-1~{H}-purin-6-one
SMILES	c1nc2c(n1C3C(C(C(O3)CO)OC)O)nc[nH]c2=O
Canonical_SMILES	CO[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O
InChI	1/C11H14N4O5/c1-19-8-5(2-16)20-11(7(8)17)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)/f/h13H
InChI_3D	1S/C11H14N4O5/c1-19-8-5(2-16)20-11(7(8)17)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)/t5-,7-,8-,11-/m1/s1
AuxInfo	1/1/N:10,11,4,1,8,2,7,6,3,5,9,13,15,12,14,19,18,16,20,17/F:m/rA:34cCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHH/rB:;d2;;s2;;s6;s6;s7;;s8;d1s2;s3d4;s1s3s9;s4s5;d5;s8s9;s7;s11;s6s10;s1;s4;s6;s7;s8;s9;s10;s10;s10;s11;s11;s15;s18;s19;/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;2.6017,-5.8846,0;4.8931,-1.8184,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;0,1,0;3.0528,-2.3694,0;.4908,-3.7742,0;5.5641,-1.0769,0;2.9109,-4.9336,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;3.0771,-6.0392,0;2.1262,-5.73,0;2.447,-6.3601,0;5.2638,-2.1539,0;4.5223,-1.4829,0;-1.3017,-.2592,0;.241,-4.2073,0;6.0529,-1.1821,0;
Duplicates	ChEBI183886
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183886.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183886.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183886.sdf