CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35485 (11545)

Formula C₁₀H₁₃N₅O₅

MW 283.24

InChIKey VYSCKHGOLQAMAT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.56

logP -1.3653

PSA 152.11

MR 66.0408

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.91342

PM7_Total_Energy_ev -3807.67558

PM7_Electronic_Energy_ev -25441.61252

PM7_Dipole_Debye 7.20485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.305

PM7_LUMO_Energy_ev -0.911

PM7_COSMO_Area_square_ang 269.77

PM7_COSMO_Volue_cubic_ang 299.45

PM7_Electron_Affinity_ev 0.911

PM7_Ionization_Energy_ev 8.305

PM7_Energy_Gap_ev 7.394

PM7_Global_Hardness_ev 3.697

PM7_Global_Softness_ev 0.2704895861509332

PM7_Chemical_Potential_ev -4.608

PM7_Electronigativity_ev 4.608

PM7_Back_Donation_Energy_ev -0.92425

PM7_Electrophilicity_ev 2.871742493913984

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R})-2-(6-amino-1-oxo-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

SMILES c1nc2c(n(=O)cnc2n1C3C(C(C(O3)CO)O)O)N

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncn(=O)c2N

InChI 1/C10H13N5O5/c11-8-5-9(13-3-15(8)19)14(2-12-5)10-7(18)6(17)4(1-16)20-10/h2-4,6-7,10,16-18H,1,11H2

InChI_3D 1S/C10H13N5O5/c11-8-5-9(13-3-15(8)19)14(2-12-5)10-7(18)6(17)4(1-16)20-10/h2-4,6-7,10,16-18H,1,11H2/t4-,6-,7-,10-/m1/s1

AuxInfo 1/0/N:10,1,2,8,3,6,7,4,5,9,15,11,12,13,14,20,18,19,16,17/CRV:15.5/rA:33cCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;d1s3;s2d5;s1s5s9;d2s4;s4;d14;s8s9;s6;s7;s10;s1;s2;s6;s7;s8;s9;s10;s10;s15;s15;s18;s19;s20;/rC:2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;;.868,-1.515,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.6605,-3.6225,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;0,1,0;-1.7355,-.0104,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;

Duplicates ChEBI35485

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35485.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35485.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35485.sdf

Formula	C₁₀H₁₃N₅O₅
MW	283.24
InChIKey	VYSCKHGOLQAMAT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.56
logP	-1.3653
PSA	152.11
MR	66.0408
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.91342
PM7_Total_Energy_ev	-3807.67558
PM7_Electronic_Energy_ev	-25441.61252
PM7_Dipole_Debye	7.20485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.305
PM7_LUMO_Energy_ev	-0.911
PM7_COSMO_Area_square_ang	269.77
PM7_COSMO_Volue_cubic_ang	299.45
PM7_Electron_Affinity_ev	0.911
PM7_Ionization_Energy_ev	8.305
PM7_Energy_Gap_ev	7.394
PM7_Global_Hardness_ev	3.697
PM7_Global_Softness_ev	0.2704895861509332
PM7_Chemical_Potential_ev	-4.608
PM7_Electronigativity_ev	4.608
PM7_Back_Donation_Energy_ev	-0.92425
PM7_Electrophilicity_ev	2.871742493913984
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2-(6-amino-1-oxo-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	c1nc2c(n(=O)cnc2n1C3C(C(C(O3)CO)O)O)N
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncn(=O)c2N
InChI	1/C10H13N5O5/c11-8-5-9(13-3-15(8)19)14(2-12-5)10-7(18)6(17)4(1-16)20-10/h2-4,6-7,10,16-18H,1,11H2
InChI_3D	1S/C10H13N5O5/c11-8-5-9(13-3-15(8)19)14(2-12-5)10-7(18)6(17)4(1-16)20-10/h2-4,6-7,10,16-18H,1,11H2/t4-,6-,7-,10-/m1/s1
AuxInfo	1/0/N:10,1,2,8,3,6,7,4,5,9,15,11,12,13,14,20,18,19,16,17/CRV:15.5/rA:33cCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;d1s3;s2d5;s1s5s9;d2s4;s4;d14;s8s9;s6;s7;s10;s1;s2;s6;s7;s8;s9;s10;s10;s15;s15;s18;s19;s20;/rC:2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;;.868,-1.515,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.6605,-3.6225,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;0,1,0;-1.7355,-.0104,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;
Duplicates	ChEBI35485
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35485.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35485.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35485.sdf