CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16009 (5336)

Formula C₁₀H₁₁N₅O₅

MW 281.23

InChIKey IBYWUFHJUDTSOC-WYIZINJMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 10

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.94

logP -1.3065

PSA 156.61

MR 63.2838

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.0677

PM7_Total_Energy_ev -3783.32835

PM7_Electronic_Energy_ev -24887.28126

PM7_Dipole_Debye 5.32305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.953

PM7_LUMO_Energy_ev -0.365

PM7_COSMO_Area_square_ang 262.81

PM7_COSMO_Volue_cubic_ang 290.3

PM7_Electron_Affinity_ev 0.365

PM7_Ionization_Energy_ev 8.953

PM7_Energy_Gap_ev 8.588

PM7_Global_Hardness_ev 4.294

PM7_Global_Softness_ev 0.2328830926874709

PM7_Chemical_Potential_ev -4.659

PM7_Electronigativity_ev 4.659

PM7_Back_Donation_Energy_ev -1.0735

PM7_Electrophilicity_ev 2.5275129250116444

OPENEYE_Name (2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-carboxylic acid

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)C(=O)O)O)O

Canonical_SMILES OC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N

InChI 1/C10H11N5O5/c11-7-3-8(13-1-12-7)15(2-14-3)9-5(17)4(16)6(20-9)10(18)19/h1-2,4-6,9,16-17H,(H,18,19)(H2,11,12,13)/f/h18H,11H2

InChI_3D 1S/C10H11N5O5/c11-7-3-8(13-1-12-7)15(2-14-3)9-5(17)4(16)6(20-9)10(18)19/h1-2,4-6,9,16-17H,(H,18,19)(H2,11,12,13)/t4-,5+,6-,9+/m0/s1

AuxInfo 1/1/N:1,2,3,8,9,7,5,4,10,6,15,12,11,13,14,19,20,16,18,17/E:(18,19)/F:1,2,3,8,9,7,5,4,10,6,15,12,11,13,14,19,20,18,16,17/rA:31cCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s8;s9;d1s4;s1d5;d2s3;s2s4s10;s5;d6;s7s10;s6;s8;s9;s1;s2;s7;s8;s9;s10;s15;s15;s18;s19;s20;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;.512,-5.6468,0;1.0521,-3.9822,0;1.965,-4.3904,0;2.6343,-3.6455,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-.466,-5.8551,0;1.1523,-2.9869,0;1.1815,-6.3897,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.5628,-3.8795,0;1.7146,-4.8232,0;2.969,-4.017,0;2.5917,-2.5743,0;-.433,1.25,0;.433,1.25,0;1.0272,-6.8653,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates ChEBI16009

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16009.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16009.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16009.sdf

Formula	C₁₀H₁₁N₅O₅
MW	281.23
InChIKey	IBYWUFHJUDTSOC-WYIZINJMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	10
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.94
logP	-1.3065
PSA	156.61
MR	63.2838
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.0677
PM7_Total_Energy_ev	-3783.32835
PM7_Electronic_Energy_ev	-24887.28126
PM7_Dipole_Debye	5.32305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.953
PM7_LUMO_Energy_ev	-0.365
PM7_COSMO_Area_square_ang	262.81
PM7_COSMO_Volue_cubic_ang	290.3
PM7_Electron_Affinity_ev	0.365
PM7_Ionization_Energy_ev	8.953
PM7_Energy_Gap_ev	8.588
PM7_Global_Hardness_ev	4.294
PM7_Global_Softness_ev	0.2328830926874709
PM7_Chemical_Potential_ev	-4.659
PM7_Electronigativity_ev	4.659
PM7_Back_Donation_Energy_ev	-1.0735
PM7_Electrophilicity_ev	2.5275129250116444
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-carboxylic acid
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)C(=O)O)O)O
Canonical_SMILES	OC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
InChI	1/C10H11N5O5/c11-7-3-8(13-1-12-7)15(2-14-3)9-5(17)4(16)6(20-9)10(18)19/h1-2,4-6,9,16-17H,(H,18,19)(H2,11,12,13)/f/h18H,11H2
InChI_3D	1S/C10H11N5O5/c11-7-3-8(13-1-12-7)15(2-14-3)9-5(17)4(16)6(20-9)10(18)19/h1-2,4-6,9,16-17H,(H,18,19)(H2,11,12,13)/t4-,5+,6-,9+/m0/s1
AuxInfo	1/1/N:1,2,3,8,9,7,5,4,10,6,15,12,11,13,14,19,20,16,18,17/E:(18,19)/F:1,2,3,8,9,7,5,4,10,6,15,12,11,13,14,19,20,18,16,17/rA:31cCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s8;s9;d1s4;s1d5;d2s3;s2s4s10;s5;d6;s7s10;s6;s8;s9;s1;s2;s7;s8;s9;s10;s15;s15;s18;s19;s20;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;.512,-5.6468,0;1.0521,-3.9822,0;1.965,-4.3904,0;2.6343,-3.6455,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-.466,-5.8551,0;1.1523,-2.9869,0;1.1815,-6.3897,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.5628,-3.8795,0;1.7146,-4.8232,0;2.969,-4.017,0;2.5917,-2.5743,0;-.433,1.25,0;.433,1.25,0;1.0272,-6.8653,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	ChEBI16009
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16009.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16009.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16009.sdf