CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17643 (6521)

Formula C₁₀H₁₀N₄O₆

MW 282.21

InChIKey YALKLGGFZOUJBN-YDKJUMFQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.04

logP -2.1766

PSA 150.56

MR 61.7051

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.60124

PM7_Total_Energy_ev -3878.83553

PM7_Electronic_Energy_ev -25021.02871

PM7_Dipole_Debye 8.5684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.336

PM7_LUMO_Energy_ev -0.731

PM7_COSMO_Area_square_ang 258.57

PM7_COSMO_Volue_cubic_ang 287.17

PM7_Electron_Affinity_ev 0.731

PM7_Ionization_Energy_ev 9.336

PM7_Energy_Gap_ev 8.605

PM7_Global_Hardness_ev 4.3025

PM7_Global_Softness_ev 0.23242300987797793

PM7_Chemical_Potential_ev -5.0335

PM7_Electronigativity_ev 5.0335

PM7_Back_Donation_Energy_ev -1.075625

PM7_Electrophilicity_ev 2.944348895990703

OPENEYE_Name (2~{S},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-(6-oxo-1~{H}-purin-9-yl)tetrahydrofuran-2-carboxylic acid

SMILES c1nc2c(n1C3C(C(C(O3)C(=O)O)O)O)nc[nH]c2=O

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

InChI 1/C10H10N4O6/c15-4-5(16)9(20-6(4)10(18)19)14-2-13-3-7(14)11-1-12-8(3)17/h1-2,4-6,9,15-16H,(H,18,19)(H,11,12,17)/f/h12,18H

InChI_3D 1S/C10H10N4O6/c15-4-5(16)9(20-6(4)10(18)19)14-2-13-3-7(14)11-1-12-8(3)17/h1-2,4-6,9,15-16H,(H,18,19)(H,11,12,17)/t4-,5+,6-,9+/m0/s1

AuxInfo 1/1/N:4,1,2,8,9,7,3,5,10,6,12,14,11,13,19,20,15,16,18,17/E:(18,19)/F:4,1,2,8,9,7,3,5,10,6,12,14,11,13,19,20,15,18,16,17/rA:30cCCCCCCCCCCNNNNOOOOOOHHHHHHHHHH/rB:;d2;;s2;;s6;s7;s8;s9;d1s2;s3d4;s1s3s10;s4s5;d5;d6;s7s10;s6;s8;s9;s1;s4;s7;s8;s9;s10;s14;s18;s19;s20;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-.868,-1.5137,0;;.512,-5.6468,0;1.0521,-3.9822,0;1.965,-4.3904,0;2.6343,-3.6455,0;2.1348,-2.7774,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;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;2.9178,-1.0115,0;-1.3007,-1.7643,0;.5628,-3.8795,0;1.7146,-4.8232,0;2.969,-4.017,0;2.5917,-2.5743,0;-1.3017,-.2592,0;1.0272,-6.8653,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates ChEBI17643

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17643.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17643.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17643.sdf

Formula	C₁₀H₁₀N₄O₆
MW	282.21
InChIKey	YALKLGGFZOUJBN-YDKJUMFQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.04
logP	-2.1766
PSA	150.56
MR	61.7051
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.60124
PM7_Total_Energy_ev	-3878.83553
PM7_Electronic_Energy_ev	-25021.02871
PM7_Dipole_Debye	8.5684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.336
PM7_LUMO_Energy_ev	-0.731
PM7_COSMO_Area_square_ang	258.57
PM7_COSMO_Volue_cubic_ang	287.17
PM7_Electron_Affinity_ev	0.731
PM7_Ionization_Energy_ev	9.336
PM7_Energy_Gap_ev	8.605
PM7_Global_Hardness_ev	4.3025
PM7_Global_Softness_ev	0.23242300987797793
PM7_Chemical_Potential_ev	-5.0335
PM7_Electronigativity_ev	5.0335
PM7_Back_Donation_Energy_ev	-1.075625
PM7_Electrophilicity_ev	2.944348895990703
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-(6-oxo-1~{H}-purin-9-yl)tetrahydrofuran-2-carboxylic acid
SMILES	c1nc2c(n1C3C(C(C(O3)C(=O)O)O)O)nc[nH]c2=O
Canonical_SMILES	OC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc[nH]c2=O
InChI	1/C10H10N4O6/c15-4-5(16)9(20-6(4)10(18)19)14-2-13-3-7(14)11-1-12-8(3)17/h1-2,4-6,9,15-16H,(H,18,19)(H,11,12,17)/f/h12,18H
InChI_3D	1S/C10H10N4O6/c15-4-5(16)9(20-6(4)10(18)19)14-2-13-3-7(14)11-1-12-8(3)17/h1-2,4-6,9,15-16H,(H,18,19)(H,11,12,17)/t4-,5+,6-,9+/m0/s1
AuxInfo	1/1/N:4,1,2,8,9,7,3,5,10,6,12,14,11,13,19,20,15,16,18,17/E:(18,19)/F:4,1,2,8,9,7,3,5,10,6,12,14,11,13,19,20,15,18,16,17/rA:30cCCCCCCCCCCNNNNOOOOOOHHHHHHHHHH/rB:;d2;;s2;;s6;s7;s8;s9;d1s2;s3d4;s1s3s10;s4s5;d5;d6;s7s10;s6;s8;s9;s1;s4;s7;s8;s9;s10;s14;s18;s19;s20;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-.868,-1.5137,0;;.512,-5.6468,0;1.0521,-3.9822,0;1.965,-4.3904,0;2.6343,-3.6455,0;2.1348,-2.7774,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;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;2.9178,-1.0115,0;-1.3007,-1.7643,0;.5628,-3.8795,0;1.7146,-4.8232,0;2.969,-4.017,0;2.5917,-2.5743,0;-1.3017,-.2592,0;1.0272,-6.8653,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	ChEBI17643
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17643.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17643.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17643.sdf