CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17172 (6198)

Formula C₁₀H₁₃N₅O₄

MW 267.24

InChIKey YKBGVTZYEHREMT-CBSFVCJONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.63

logP -1.0763

PSA 139.28

MR 64.3377

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.93373

PM7_Total_Energy_ev -3515.07193

PM7_Electronic_Energy_ev -23041.21654

PM7_Dipole_Debye 8.48909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.87

PM7_LUMO_Energy_ev -0.244

PM7_COSMO_Area_square_ang 263.81

PM7_COSMO_Volue_cubic_ang 288.61

PM7_Electron_Affinity_ev 0.244

PM7_Ionization_Energy_ev 8.87

PM7_Energy_Gap_ev 8.626

PM7_Global_Hardness_ev 4.313

PM7_Global_Softness_ev 0.23185717597959657

PM7_Chemical_Potential_ev -4.557

PM7_Electronigativity_ev 4.557

PM7_Back_Donation_Energy_ev -1.07825

PM7_Electrophilicity_ev 2.4074019244145606

OPENEYE_Name 2-amino-9-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1~{H}-purin-6-one

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

Canonical_SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O

InChI 1/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/f/h14H,11H2

InChI_3D 1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1

AuxInfo 1/1/N:6,10,1,7,8,9,2,3,4,5,15,11,12,14,13,19,18,16,17/F:m/rA:32cCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s7;s6;s8;d1s2;s3d5;s1s3s9;s4s5;s5;d4;s8s9;s7;s10;s1;s6;s6;s7;s8;s9;s10;s10;s14;s15;s15;s18;s19;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.388,-3.6965,0;1.2839,-4.6926,0;2.1981,-5.1017,0;2.3665,-3.4907,0;3.6133,-6.131,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;2.8702,-4.355,0;.7413,-6.3564,0;4.422,-6.7192,0;2.9178,-1.0115,0;.888,-3.6964,0;1.3363,-3.1992,0;.7948,-4.5885,0;1.9476,-5.5344,0;2.8229,-3.2864,0;3.9074,-5.7267,0;3.3192,-6.5354,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;.2521,-6.4598,0;4.8789,-6.5161,0;

Duplicates ChEBI17172

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17172.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17172.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17172.sdf

Formula	C₁₀H₁₃N₅O₄
MW	267.24
InChIKey	YKBGVTZYEHREMT-CBSFVCJONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.63
logP	-1.0763
PSA	139.28
MR	64.3377
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.93373
PM7_Total_Energy_ev	-3515.07193
PM7_Electronic_Energy_ev	-23041.21654
PM7_Dipole_Debye	8.48909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.87
PM7_LUMO_Energy_ev	-0.244
PM7_COSMO_Area_square_ang	263.81
PM7_COSMO_Volue_cubic_ang	288.61
PM7_Electron_Affinity_ev	0.244
PM7_Ionization_Energy_ev	8.87
PM7_Energy_Gap_ev	8.626
PM7_Global_Hardness_ev	4.313
PM7_Global_Softness_ev	0.23185717597959657
PM7_Chemical_Potential_ev	-4.557
PM7_Electronigativity_ev	4.557
PM7_Back_Donation_Energy_ev	-1.07825
PM7_Electrophilicity_ev	2.4074019244145606
OPENEYE_Name	2-amino-9-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1~{H}-purin-6-one
SMILES	c1nc2c(n1C3CC(C(O3)CO)O)nc([nH]c2=O)N
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O
InChI	1/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/f/h14H,11H2
InChI_3D	1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1
AuxInfo	1/1/N:6,10,1,7,8,9,2,3,4,5,15,11,12,14,13,19,18,16,17/F:m/rA:32cCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s7;s6;s8;d1s2;s3d5;s1s3s9;s4s5;s5;d4;s8s9;s7;s10;s1;s6;s6;s7;s8;s9;s10;s10;s14;s15;s15;s18;s19;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.388,-3.6965,0;1.2839,-4.6926,0;2.1981,-5.1017,0;2.3665,-3.4907,0;3.6133,-6.131,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;2.8702,-4.355,0;.7413,-6.3564,0;4.422,-6.7192,0;2.9178,-1.0115,0;.888,-3.6964,0;1.3363,-3.1992,0;.7948,-4.5885,0;1.9476,-5.5344,0;2.8229,-3.2864,0;3.9074,-5.7267,0;3.3192,-6.5354,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;.2521,-6.4598,0;4.8789,-6.5161,0;
Duplicates	ChEBI17172
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17172.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17172.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17172.sdf