CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49310 (14225)

Formula C₁₁H₁₅N₄O₆

MW 299.26

InChIKey SYPRQIWERSQQNL-YZRAXSAYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.16

logP -2.751

PSA 145.5

MR 69.7848

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.17812

PM7_Total_Energy_ev -4063.29508

PM7_Electronic_Energy_ev -28415.39893

PM7_Dipole_Debye 6.97981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.597

PM7_LUMO_Energy_ev -4.766

PM7_COSMO_Area_square_ang 282.6

PM7_COSMO_Volue_cubic_ang 316.4

PM7_Electron_Affinity_ev 4.766

PM7_Ionization_Energy_ev 13.597

PM7_Energy_Gap_ev 8.831

PM7_Global_Hardness_ev 4.4155

PM7_Global_Softness_ev 0.22647491790284227

PM7_Chemical_Potential_ev -9.1815

PM7_Electronigativity_ev 9.1815

PM7_Back_Donation_Energy_ev -1.103875

PM7_Electrophilicity_ev 9.545911250141547

OPENEYE_Name 9-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-7-methyl-3~{H}-purin-7-ium-2,6-dione

SMILES c1n(c2c([n+]1C)c(=O)[nH]c(=O)[nH]2)C3C(C(C(O3)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cn(c2c1[nH]c(=O)[nH]c2=O)C

InChI 1/C11H14N4O6/c1-14-3-15(8-5(14)9(19)13-11(20)12-8)10-7(18)6(17)4(2-16)21-10/h3-4,6-7,10,16-18H,2H2,1H3,(H-,12,13,19,20)/p+1/fC11H15N4O6/h12-13H/q+1

InChI_3D 1S/C11H15N4O6/c1-14-3-15(8-5(14)9(19)13-11(20)12-8)10-7(18)6(17)4(2-16)21-10/h3-4,6-7,10,16-18H,2H2,1H3,(H2,12,13,19,20)/t4-,6-,7-,10-/m1/s1

AuxInfo 1/5/N:10,11,1,8,2,6,7,3,4,9,5,14,15,13,12,21,19,20,16,17,18/F:m/CRV:14+1,19-1/rA:36cCCCCCCCCCCCNN+NNOOOOOOHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;;s8;s1s3s9;d1s2s10;s3s5;s4s5;d4;d5;s8s9;s6;s7;s11;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s14;s15;s19;s20;s21;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;2.1349,.7541,0;4.8931,-1.8184,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.5641,-1.0769,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;1.6593,.9087,0;2.6104,.5996,0;2.2894,1.2297,0;5.2638,-2.1539,0;4.5223,-1.4829,0;-.0003,-2.5116,0;-1.3017,-.2592,0;3.0134,-6.0185,0;.241,-4.2073,0;6.0529,-1.1821,0;

Duplicates ChEBI49310

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49310.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49310.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49310.sdf

Formula	C₁₁H₁₅N₄O₆
MW	299.26
InChIKey	SYPRQIWERSQQNL-YZRAXSAYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.16
logP	-2.751
PSA	145.5
MR	69.7848
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.17812
PM7_Total_Energy_ev	-4063.29508
PM7_Electronic_Energy_ev	-28415.39893
PM7_Dipole_Debye	6.97981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.597
PM7_LUMO_Energy_ev	-4.766
PM7_COSMO_Area_square_ang	282.6
PM7_COSMO_Volue_cubic_ang	316.4
PM7_Electron_Affinity_ev	4.766
PM7_Ionization_Energy_ev	13.597
PM7_Energy_Gap_ev	8.831
PM7_Global_Hardness_ev	4.4155
PM7_Global_Softness_ev	0.22647491790284227
PM7_Chemical_Potential_ev	-9.1815
PM7_Electronigativity_ev	9.1815
PM7_Back_Donation_Energy_ev	-1.103875
PM7_Electrophilicity_ev	9.545911250141547
OPENEYE_Name	9-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-7-methyl-3~{H}-purin-7-ium-2,6-dione
SMILES	c1n(c2c([n+]1C)c(=O)[nH]c(=O)[nH]2)C3C(C(C(O3)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cn(c2c1[nH]c(=O)[nH]c2=O)C
InChI	1/C11H14N4O6/c1-14-3-15(8-5(14)9(19)13-11(20)12-8)10-7(18)6(17)4(2-16)21-10/h3-4,6-7,10,16-18H,2H2,1H3,(H-,12,13,19,20)/p+1/fC11H15N4O6/h12-13H/q+1
InChI_3D	1S/C11H15N4O6/c1-14-3-15(8-5(14)9(19)13-11(20)12-8)10-7(18)6(17)4(2-16)21-10/h3-4,6-7,10,16-18H,2H2,1H3,(H2,12,13,19,20)/t4-,6-,7-,10-/m1/s1
AuxInfo	1/5/N:10,11,1,8,2,6,7,3,4,9,5,14,15,13,12,21,19,20,16,17,18/F:m/CRV:14+1,19-1/rA:36cCCCCCCCCCCCNN+NNOOOOOOHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;;s8;s1s3s9;d1s2s10;s3s5;s4s5;d4;d5;s8s9;s6;s7;s11;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s14;s15;s19;s20;s21;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;2.1349,.7541,0;4.8931,-1.8184,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.5641,-1.0769,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;1.6593,.9087,0;2.6104,.5996,0;2.2894,1.2297,0;5.2638,-2.1539,0;4.5223,-1.4829,0;-.0003,-2.5116,0;-1.3017,-.2592,0;3.0134,-6.0185,0;.241,-4.2073,0;6.0529,-1.1821,0;
Duplicates	ChEBI49310
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49310.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49310.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49310.sdf