CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194503 (107701)

Formula C₁₀H₁₂N₄O₅

MW 268.23

InChIKey NQAZHXBSLFDVKM-BAINRFMONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.73

logP -1.9464

PSA 133.23

MR 62.759

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.56378

PM7_Total_Energy_ev -3611.13607

PM7_Electronic_Energy_ev -23125.53201

PM7_Dipole_Debye 9.72526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.524

PM7_LUMO_Energy_ev -0.425

PM7_COSMO_Area_square_ang 259.96

PM7_COSMO_Volue_cubic_ang 285.65

PM7_Electron_Affinity_ev 0.425

PM7_Ionization_Energy_ev 9.524

PM7_Energy_Gap_ev 9.099

PM7_Global_Hardness_ev 4.5495

PM7_Global_Softness_ev 0.21980437410704473

PM7_Chemical_Potential_ev -4.9745

PM7_Electronigativity_ev 4.9745

PM7_Back_Donation_Energy_ev -1.137375

PM7_Electrophilicity_ev 2.7196010825365424

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

SMILES c1nc2c(n1C3CC(C(O3)CO)O)[nH]c(=O)[nH]c2=O

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

InChI 1/C10H12N4O5/c15-2-5-4(16)1-6(19-5)14-3-11-7-8(14)12-10(18)13-9(7)17/h3-6,15-16H,1-2H2,(H2,12,13,17,18)/f/h12-13H

InChI_3D 1S/C10H12N4O5/c15-2-5-4(16)1-6(19-5)14-3-11-7-8(14)12-10(18)13-9(7)17/h3-6,15-16H,1-2H2,(H2,12,13,17,18)/t4-,5+,6+/m0/s1

AuxInfo 1/1/N:6,10,1,7,8,9,2,3,4,5,11,13,14,12,19,18,15,16,17/F:m/rA:31cCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHH/rB:;d2;s2;;;s6;s7;s6;s8;d1s2;s1s3s9;s3s5;s4s5;d4;d5;s8s9;s7;s10;s1;s6;s6;s7;s8;s9;s10;s10;s13;s14;s18;s19;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;3.2792,-3.0822,0;3.9488,-3.8269,0;3.4496,-4.6951,0;2.3665,-3.4907,0;2.9095,-6.3597,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;2.467,-4.486,0;5.3656,-4.8541,0;2.6009,-7.3109,0;2.9178,-1.0115,0;3.6836,-2.7882,0;3.0287,-2.6494,0;4.2833,-3.4552,0;3.9066,-4.898,0;1.8772,-3.5936,0;2.4339,-6.2054,0;3.3851,-6.514,0;-.0003,-2.5116,0;-1.3017,-.2592,0;5.8222,-4.6503,0;2.1118,-7.415,0;

Duplicates ChEBI194503

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194503.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194503.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194503.sdf

Formula	C₁₀H₁₂N₄O₅
MW	268.23
InChIKey	NQAZHXBSLFDVKM-BAINRFMONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.73
logP	-1.9464
PSA	133.23
MR	62.759
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.56378
PM7_Total_Energy_ev	-3611.13607
PM7_Electronic_Energy_ev	-23125.53201
PM7_Dipole_Debye	9.72526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.524
PM7_LUMO_Energy_ev	-0.425
PM7_COSMO_Area_square_ang	259.96
PM7_COSMO_Volue_cubic_ang	285.65
PM7_Electron_Affinity_ev	0.425
PM7_Ionization_Energy_ev	9.524
PM7_Energy_Gap_ev	9.099
PM7_Global_Hardness_ev	4.5495
PM7_Global_Softness_ev	0.21980437410704473
PM7_Chemical_Potential_ev	-4.9745
PM7_Electronigativity_ev	4.9745
PM7_Back_Donation_Energy_ev	-1.137375
PM7_Electrophilicity_ev	2.7196010825365424
OPENEYE_Name	9-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3~{H}-purine-2,6-dione
SMILES	c1nc2c(n1C3CC(C(O3)CO)O)[nH]c(=O)[nH]c2=O
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O
InChI	1/C10H12N4O5/c15-2-5-4(16)1-6(19-5)14-3-11-7-8(14)12-10(18)13-9(7)17/h3-6,15-16H,1-2H2,(H2,12,13,17,18)/f/h12-13H
InChI_3D	1S/C10H12N4O5/c15-2-5-4(16)1-6(19-5)14-3-11-7-8(14)12-10(18)13-9(7)17/h3-6,15-16H,1-2H2,(H2,12,13,17,18)/t4-,5+,6+/m0/s1
AuxInfo	1/1/N:6,10,1,7,8,9,2,3,4,5,11,13,14,12,19,18,15,16,17/F:m/rA:31cCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHH/rB:;d2;s2;;;s6;s7;s6;s8;d1s2;s1s3s9;s3s5;s4s5;d4;d5;s8s9;s7;s10;s1;s6;s6;s7;s8;s9;s10;s10;s13;s14;s18;s19;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;3.2792,-3.0822,0;3.9488,-3.8269,0;3.4496,-4.6951,0;2.3665,-3.4907,0;2.9095,-6.3597,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;2.467,-4.486,0;5.3656,-4.8541,0;2.6009,-7.3109,0;2.9178,-1.0115,0;3.6836,-2.7882,0;3.0287,-2.6494,0;4.2833,-3.4552,0;3.9066,-4.898,0;1.8772,-3.5936,0;2.4339,-6.2054,0;3.3851,-6.514,0;-.0003,-2.5116,0;-1.3017,-.2592,0;5.8222,-4.6503,0;2.1118,-7.415,0;
Duplicates	ChEBI194503
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194503.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194503.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194503.sdf