CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17256 (6261)

Formula C₁₀H₁₃N₅O₃

MW 251.24

InChIKey OLXZPDWKRNYJJZ-QMLCPYSLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.21

logP -0.3696

PSA 119.31

MR 61.512

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.92832

PM7_Total_Energy_ev -3219.71018

PM7_Electronic_Energy_ev -20890.08516

PM7_Dipole_Debye 4.71517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.995

PM7_LUMO_Energy_ev -0.394

PM7_COSMO_Area_square_ang 254.45

PM7_COSMO_Volue_cubic_ang 277.43

PM7_Electron_Affinity_ev 0.394

PM7_Ionization_Energy_ev 8.995

PM7_Energy_Gap_ev 8.601

PM7_Global_Hardness_ev 4.3005

PM7_Global_Softness_ev 0.2325311010347634

PM7_Chemical_Potential_ev -4.6945

PM7_Electronigativity_ev 4.6945

PM7_Back_Donation_Energy_ev -1.075125

PM7_Electrophilicity_ev 2.5622985990001164

OPENEYE_Name (2~{R},3~{S},5~{R})-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol

SMILES c1nc2c(c(n1)N)ncn2C3CC(C(O3)CO)O

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

InChI 1/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/f/h11H2

InChI_3D 1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1

AuxInfo 1/1/N:6,10,1,2,7,8,9,3,5,4,15,12,11,13,14,18,17,16/F:m/rA:31cCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s6;s8;d1s4;s1d5;d2s3;s2s4s9;s5;s8s9;s7;s10;s1;s2;s6;s6;s7;s8;s9;s10;s10;s15;s15;s17;s18;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;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;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.8702,-4.355,0;.7413,-6.3564,0;4.422,-6.7192,0;-1.3007,-1.7643,0;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;-.433,1.25,0;.433,1.25,0;.2521,-6.4598,0;4.8789,-6.5161,0;

Duplicates ChEBI17256

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17256.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17256.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17256.sdf

Formula	C₁₀H₁₃N₅O₃
MW	251.24
InChIKey	OLXZPDWKRNYJJZ-QMLCPYSLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.21
logP	-0.3696
PSA	119.31
MR	61.512
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.92832
PM7_Total_Energy_ev	-3219.71018
PM7_Electronic_Energy_ev	-20890.08516
PM7_Dipole_Debye	4.71517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.995
PM7_LUMO_Energy_ev	-0.394
PM7_COSMO_Area_square_ang	254.45
PM7_COSMO_Volue_cubic_ang	277.43
PM7_Electron_Affinity_ev	0.394
PM7_Ionization_Energy_ev	8.995
PM7_Energy_Gap_ev	8.601
PM7_Global_Hardness_ev	4.3005
PM7_Global_Softness_ev	0.2325311010347634
PM7_Chemical_Potential_ev	-4.6945
PM7_Electronigativity_ev	4.6945
PM7_Back_Donation_Energy_ev	-1.075125
PM7_Electrophilicity_ev	2.5622985990001164
OPENEYE_Name	(2~{R},3~{S},5~{R})-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol
SMILES	c1nc2c(c(n1)N)ncn2C3CC(C(O3)CO)O
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2N
InChI	1/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/f/h11H2
InChI_3D	1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1
AuxInfo	1/1/N:6,10,1,2,7,8,9,3,5,4,15,12,11,13,14,18,17,16/F:m/rA:31cCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s6;s8;d1s4;s1d5;d2s3;s2s4s9;s5;s8s9;s7;s10;s1;s2;s6;s6;s7;s8;s9;s10;s10;s15;s15;s17;s18;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;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;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.8702,-4.355,0;.7413,-6.3564,0;4.422,-6.7192,0;-1.3007,-1.7643,0;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;-.433,1.25,0;.433,1.25,0;.2521,-6.4598,0;4.8789,-6.5161,0;
Duplicates	ChEBI17256
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17256.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17256.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17256.sdf