CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2310 (541)

Formula C₉H₁₂N₆O₄

MW 268.23

InChIKey OAUKGFJQZRGECT-GIMVELNWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.81

logP -2.0038

PSA 152.43

MR 60.4688

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.35065

PM7_Total_Energy_ev -3563.73496

PM7_Electronic_Energy_ev -23395.11573

PM7_Dipole_Debye 1.27031

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.519

PM7_LUMO_Energy_ev -1.048

PM7_COSMO_Area_square_ang 258.5

PM7_COSMO_Volue_cubic_ang 282.38

PM7_Electron_Affinity_ev 1.048

PM7_Ionization_Energy_ev 9.519

PM7_Energy_Gap_ev 8.471

PM7_Global_Hardness_ev 4.2355

PM7_Global_Softness_ev 0.23609963404556722

PM7_Chemical_Potential_ev -5.2835

PM7_Electronigativity_ev 5.2835

PM7_Back_Donation_Energy_ev -1.058875

PM7_Electrophilicity_ev 3.2954045862353913

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

SMILES c1nc2c(c(n1)N)nnn2C3C(C(C(O3)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1nnc2c1ncnc2N

InChI 1/C9H12N6O4/c10-7-4-8(12-2-11-7)15(14-13-4)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H2,10,11,12)/f/h10H2

InChI_3D 1S/C9H12N6O4/c10-7-4-8(12-2-11-7)15(14-13-4)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H2,10,11,12)/t3-,5-,6-,9-/m1/s1

AuxInfo 1/1/N:9,1,7,2,5,6,4,3,8,15,11,10,12,13,14,19,17,18,16/F:m/rA:31cCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHH/rB:;d2;s2;;s5;s5;s6;s7;d1s3;s1d4;s2;d12;s3s8s13;s4;s7s8;s5;s6;s9;s1;s5;s6;s7;s8;s9;s9;s15;s15;s17;s18;s19;/rC:-.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;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;2.4178,-1.0115,0;1.8258,-1.8263,0;0,1,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;-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 ChEBI2310

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2310.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2310.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2310.sdf

Formula	C₉H₁₂N₆O₄
MW	268.23
InChIKey	OAUKGFJQZRGECT-GIMVELNWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.81
logP	-2.0038
PSA	152.43
MR	60.4688
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.35065
PM7_Total_Energy_ev	-3563.73496
PM7_Electronic_Energy_ev	-23395.11573
PM7_Dipole_Debye	1.27031
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.519
PM7_LUMO_Energy_ev	-1.048
PM7_COSMO_Area_square_ang	258.5
PM7_COSMO_Volue_cubic_ang	282.38
PM7_Electron_Affinity_ev	1.048
PM7_Ionization_Energy_ev	9.519
PM7_Energy_Gap_ev	8.471
PM7_Global_Hardness_ev	4.2355
PM7_Global_Softness_ev	0.23609963404556722
PM7_Chemical_Potential_ev	-5.2835
PM7_Electronigativity_ev	5.2835
PM7_Back_Donation_Energy_ev	-1.058875
PM7_Electrophilicity_ev	3.2954045862353913
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	c1nc2c(c(n1)N)nnn2C3C(C(C(O3)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1nnc2c1ncnc2N
InChI	1/C9H12N6O4/c10-7-4-8(12-2-11-7)15(14-13-4)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H2,10,11,12)/f/h10H2
InChI_3D	1S/C9H12N6O4/c10-7-4-8(12-2-11-7)15(14-13-4)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H2,10,11,12)/t3-,5-,6-,9-/m1/s1
AuxInfo	1/1/N:9,1,7,2,5,6,4,3,8,15,11,10,12,13,14,19,17,18,16/F:m/rA:31cCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHH/rB:;d2;s2;;s5;s5;s6;s7;d1s3;s1d4;s2;d12;s3s8s13;s4;s7s8;s5;s6;s9;s1;s5;s6;s7;s8;s9;s9;s15;s15;s17;s18;s19;/rC:-.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;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;2.4178,-1.0115,0;1.8258,-1.8263,0;0,1,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;-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	ChEBI2310
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2310.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2310.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2310.sdf