CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8612 (3864)

Formula C₁₁H₁₅N₅O₅

MW 297.27

InChIKey BNZYRKVSCLSXSJ-GAJRPKRDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.34

logP -2.2523

PSA 159.77

MR 68.5256

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.95649

PM7_Total_Energy_ev -3959.67526

PM7_Electronic_Energy_ev -28518.9401

PM7_Dipole_Debye 4.44871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.869

PM7_LUMO_Energy_ev -0.266

PM7_COSMO_Area_square_ang 277.18

PM7_COSMO_Volue_cubic_ang 319.47

PM7_Electron_Affinity_ev 0.266

PM7_Ionization_Energy_ev 8.869

PM7_Energy_Gap_ev 8.603

PM7_Global_Hardness_ev 4.3015

PM7_Global_Softness_ev 0.2324770428920144

PM7_Chemical_Potential_ev -4.5675

PM7_Electronigativity_ev 4.5675

PM7_Back_Donation_Energy_ev -1.075375

PM7_Electrophilicity_ev 2.4249745728234338

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

SMILES c1nc2c(c(n1)N)ncn2C3(C(C(C(O3)CO)O)O)CO

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

InChI 1/C11H15N5O5/c12-9-6-10(14-3-13-9)16(4-15-6)11(2-18)8(20)7(19)5(1-17)21-11/h3-5,7-8,17-20H,1-2H2,(H2,12,13,14)/f/h12H2

InChI_3D 1S/C11H15N5O5/c12-9-6-10(14-3-13-9)16(4-15-6)11(2-18)8(20)7(19)5(1-17)21-11/h3-5,7-8,17-20H,1-2H2,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1

AuxInfo 1/1/N:10,11,1,2,8,3,6,7,5,4,9,16,13,12,14,15,20,21,18,19,17/F:m/rA:36cCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;s9;d1s4;s1d5;d2s3;s2s4s9;s5;s8s9;s6;s7;s10;s11;s1;s2;s6;s7;s8;s10;s10;s11;s11;s16;s16;s18;s19;s20;s21;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.9532,-3.8271,0;3.2818,-3.084,0;3.4524,-4.6926,0;2.3665,-3.4907,0;2.9168,-6.3586,0;1.3885,-3.6992,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.4728,-4.4896,0;4.6217,-3.0834,0;4.6966,-2.0541,0;2.6107,-7.3106,0;.4105,-3.9077,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;4.3577,-4.121,0;3.0317,-2.651,0;3.9094,-4.8955,0;3.3928,-6.5116,0;2.4408,-6.2056,0;1.4927,-4.1882,0;1.2842,-3.2102,0;-.433,1.25,0;.433,1.25,0;5.1108,-3.187,0;4.6439,-1.5569,0;2.9465,-7.6812,0;.2563,-4.3833,0;

Duplicates ChEBI8612

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8612.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8612.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8612.sdf

Formula	C₁₁H₁₅N₅O₅
MW	297.27
InChIKey	BNZYRKVSCLSXSJ-GAJRPKRDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.34
logP	-2.2523
PSA	159.77
MR	68.5256
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.95649
PM7_Total_Energy_ev	-3959.67526
PM7_Electronic_Energy_ev	-28518.9401
PM7_Dipole_Debye	4.44871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.869
PM7_LUMO_Energy_ev	-0.266
PM7_COSMO_Area_square_ang	277.18
PM7_COSMO_Volue_cubic_ang	319.47
PM7_Electron_Affinity_ev	0.266
PM7_Ionization_Energy_ev	8.869
PM7_Energy_Gap_ev	8.603
PM7_Global_Hardness_ev	4.3015
PM7_Global_Softness_ev	0.2324770428920144
PM7_Chemical_Potential_ev	-4.5675
PM7_Electronigativity_ev	4.5675
PM7_Back_Donation_Energy_ev	-1.075375
PM7_Electrophilicity_ev	2.4249745728234338
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-2,5-bis(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	c1nc2c(c(n1)N)ncn2C3(C(C(C(O3)CO)O)O)CO
Canonical_SMILES	OC[C@H]1O[C@@]([C@@H]([C@@H]1O)O)(CO)n1cnc2c1ncnc2N
InChI	1/C11H15N5O5/c12-9-6-10(14-3-13-9)16(4-15-6)11(2-18)8(20)7(19)5(1-17)21-11/h3-5,7-8,17-20H,1-2H2,(H2,12,13,14)/f/h12H2
InChI_3D	1S/C11H15N5O5/c12-9-6-10(14-3-13-9)16(4-15-6)11(2-18)8(20)7(19)5(1-17)21-11/h3-5,7-8,17-20H,1-2H2,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
AuxInfo	1/1/N:10,11,1,2,8,3,6,7,5,4,9,16,13,12,14,15,20,21,18,19,17/F:m/rA:36cCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;s9;d1s4;s1d5;d2s3;s2s4s9;s5;s8s9;s6;s7;s10;s11;s1;s2;s6;s7;s8;s10;s10;s11;s11;s16;s16;s18;s19;s20;s21;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.9532,-3.8271,0;3.2818,-3.084,0;3.4524,-4.6926,0;2.3665,-3.4907,0;2.9168,-6.3586,0;1.3885,-3.6992,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.4728,-4.4896,0;4.6217,-3.0834,0;4.6966,-2.0541,0;2.6107,-7.3106,0;.4105,-3.9077,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;4.3577,-4.121,0;3.0317,-2.651,0;3.9094,-4.8955,0;3.3928,-6.5116,0;2.4408,-6.2056,0;1.4927,-4.1882,0;1.2842,-3.2102,0;-.433,1.25,0;.433,1.25,0;5.1108,-3.187,0;4.6439,-1.5569,0;2.9465,-7.6812,0;.2563,-4.3833,0;
Duplicates	ChEBI8612
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8612.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8612.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8612.sdf