CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42452_t0 (13127)

Formula C₁₀H₁₃N₅O₄

MW 267.24

InChIKey KBHMEHLJSZMEMI-HTDKUHCYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.83

logP -1.3297

PSA 150.4

MR 62.7385

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.55857

PM7_Total_Energy_ev -3514.05173

PM7_Electronic_Energy_ev -23353.73885

PM7_Dipole_Debye 4.45992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.136

PM7_LUMO_Energy_ev -0.912

PM7_COSMO_Area_square_ang 259.5

PM7_COSMO_Volue_cubic_ang 284.5

PM7_Electron_Affinity_ev 0.912

PM7_Ionization_Energy_ev 9.136

PM7_Energy_Gap_ev 8.224

PM7_Global_Hardness_ev 4.112

PM7_Global_Softness_ev 0.24319066147859922

PM7_Chemical_Potential_ev -5.024

PM7_Electronigativity_ev 5.024

PM7_Back_Donation_Energy_ev -1.028

PM7_Electrophilicity_ev 3.069136186770428

OPENEYE_Name (2~{S},3~{R},4~{S},5~{R})-2-(7-amino-1~{H}-pyrazolo[4,3-d]pyrimidin-3-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

SMILES c1nc2c(c(n1)N)[nH]nc2C3C(C(C(O3)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1n[nH]c2c1ncnc2N

InChI 1/C10H13N5O4/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(18)7(17)3(1-16)19-9/h2-3,7-9,16-18H,1H2,(H,14,15)(H2,11,12,13)/f/h15H,11H2

InChI_3D 1S/C10H13N5O4/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(18)7(17)3(1-16)19-9/h2-3,7-9,16-18H,1H2,(H,14,15)(H2,11,12,13)/t3-,7-,8-,9+/m1/s1

AuxInfo 1/1/N:10,1,9,2,4,3,8,7,6,5,15,11,12,13,14,19,18,17,16/F:m/rA:32cCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHH/rB:;d2;s2;s3;s4;s6;s7;s8;s9;d1s2;s1d5;d4;s3s13;s5;s6s9;s7;s8;s10;s1;s6;s7;s8;s9;s10;s10;s14;s15;s15;s17;s18;s19;/rC:-.868,-1.5137,0;.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;;2.3665,-3.4907,0;3.2792,-3.0822,0;3.9488,-3.8269,0;3.4496,-4.6951,0;2.9095,-6.3597,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-.1969,0;0,1,0;2.467,-4.486,0;4.6947,-2.0532,0;5.3656,-4.8541,0;2.6009,-7.3109,0;-1.3007,-1.7643,0;1.8772,-3.5936,0;3.0287,-2.6494,0;4.2833,-3.4552,0;3.9066,-4.898,0;2.4339,-6.2054,0;3.3851,-6.514,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;4.6423,-1.556,0;5.8222,-4.6503,0;2.1118,-7.415,0;

Duplicates ChEBI42452_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42452_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42452_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42452_t0.sdf

Formula	C₁₀H₁₃N₅O₄
MW	267.24
InChIKey	KBHMEHLJSZMEMI-HTDKUHCYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.83
logP	-1.3297
PSA	150.4
MR	62.7385
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.55857
PM7_Total_Energy_ev	-3514.05173
PM7_Electronic_Energy_ev	-23353.73885
PM7_Dipole_Debye	4.45992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.136
PM7_LUMO_Energy_ev	-0.912
PM7_COSMO_Area_square_ang	259.5
PM7_COSMO_Volue_cubic_ang	284.5
PM7_Electron_Affinity_ev	0.912
PM7_Ionization_Energy_ev	9.136
PM7_Energy_Gap_ev	8.224
PM7_Global_Hardness_ev	4.112
PM7_Global_Softness_ev	0.24319066147859922
PM7_Chemical_Potential_ev	-5.024
PM7_Electronigativity_ev	5.024
PM7_Back_Donation_Energy_ev	-1.028
PM7_Electrophilicity_ev	3.069136186770428
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{R})-2-(7-amino-1~{H}-pyrazolo[4,3-d]pyrimidin-3-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	c1nc2c(c(n1)N)[nH]nc2C3C(C(C(O3)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1n[nH]c2c1ncnc2N
InChI	1/C10H13N5O4/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(18)7(17)3(1-16)19-9/h2-3,7-9,16-18H,1H2,(H,14,15)(H2,11,12,13)/f/h15H,11H2
InChI_3D	1S/C10H13N5O4/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(18)7(17)3(1-16)19-9/h2-3,7-9,16-18H,1H2,(H,14,15)(H2,11,12,13)/t3-,7-,8-,9+/m1/s1
AuxInfo	1/1/N:10,1,9,2,4,3,8,7,6,5,15,11,12,13,14,19,18,17,16/F:m/rA:32cCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHH/rB:;d2;s2;s3;s4;s6;s7;s8;s9;d1s2;s1d5;d4;s3s13;s5;s6s9;s7;s8;s10;s1;s6;s7;s8;s9;s10;s10;s14;s15;s15;s17;s18;s19;/rC:-.868,-1.5137,0;.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;;2.3665,-3.4907,0;3.2792,-3.0822,0;3.9488,-3.8269,0;3.4496,-4.6951,0;2.9095,-6.3597,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-.1969,0;0,1,0;2.467,-4.486,0;4.6947,-2.0532,0;5.3656,-4.8541,0;2.6009,-7.3109,0;-1.3007,-1.7643,0;1.8772,-3.5936,0;3.0287,-2.6494,0;4.2833,-3.4552,0;3.9066,-4.898,0;2.4339,-6.2054,0;3.3851,-6.514,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;4.6423,-1.556,0;5.8222,-4.6503,0;2.1118,-7.415,0;
Duplicates	ChEBI42452_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42452_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42452_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42452_t0.sdf