CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3867 (1531)

Formula C₁₀H₁₅N₃O₈

MW 305.24

InChIKey JJWYIMQKLTVAGZ-JZMXOKCUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -3.76

logP -3.5947

PSA 191.12

MR 66.233

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -317.10125

PM7_Total_Energy_ev -4352.00442

PM7_Electronic_Energy_ev -29720.7685

PM7_Dipole_Debye 5.75792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.479

PM7_LUMO_Energy_ev -0.501

PM7_COSMO_Area_square_ang 280.38

PM7_COSMO_Volue_cubic_ang 316.09

PM7_Electron_Affinity_ev 0.501

PM7_Ionization_Energy_ev 9.479

PM7_Energy_Gap_ev 8.978

PM7_Global_Hardness_ev 4.489

PM7_Global_Softness_ev 0.2227667631989307

PM7_Chemical_Potential_ev -4.99

PM7_Electronigativity_ev 4.99

PM7_Back_Donation_Energy_ev -1.12225

PM7_Electrophilicity_ev 2.7734573401648475

OPENEYE_Name 6-amino-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1~{H}-pyrimidine-2,4-dione

SMILES c1(c([nH]c(=O)[nH]c1=O)N)OC2C(C(C(C(O2)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(N)[nH]c(=O)[nH]c2=O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C10H15N3O8/c11-7-6(8(18)13-10(19)12-7)21-9-5(17)4(16)3(15)2(1-14)20-9/h2-5,9,14-17H,1H2,(H4,11,12,13,18,19)/f/h12-13H,11H2

InChI_3D 1S/C10H15N3O8/c11-7-6(8(18)13-10(19)12-7)21-9-5(17)4(16)3(15)2(1-14)20-9/h2-5,9,14-17H,1H2,(H4,11,12,13,18,19)/t2-,3-,4+,5-,9+/m1/s1

AuxInfo 1/1/N:10,8,6,5,7,1,2,3,9,4,13,11,12,20,18,17,19,14,15,16,21/F:m/rA:36cCCCCCCCCCCNNNOOOOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s8;s2s4;s3s4;s2;d3;d4;s8s9;s5;s6;s7;s10;s1s9;s5;s6;s7;s8;s9;s10;s10;s11;s12;s13;s13;s17;s18;s19;s20;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.8051,-3.5875,0;-2.7913,-3.4219,0;-1.1641,-2.8198,0;-3.1401,-2.4792,0;-1.513,-1.8771,0;-4.2774,-1.149,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-2.5027,-1.702,0;-.2858,-4.4559,0;-2.7786,-5.1719,0;-.3003,-2.3161,0;-4.9272,-.389,0;-1.5143,-.8771,0;-1.9731,-4.0584,0;-3.2832,-3.5118,0;-.8414,-3.2018,0;-3.5713,-2.7323,0;-1.0208,-1.7886,0;-4.6574,-1.474,0;-3.8973,-.8241,0;.8674,2.0126,0;2.1675,-.2506,0;-.8689,2.0026,0;-1.2998,1.2513,0;-.2836,-4.9558,0;-3.2098,-5.425,0;.1338,-2.5642,0;-5.4188,-.4804,0;

Duplicates ChEBI3867

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3867.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3867.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3867.sdf

Formula	C₁₀H₁₅N₃O₈
MW	305.24
InChIKey	JJWYIMQKLTVAGZ-JZMXOKCUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-3.76
logP	-3.5947
PSA	191.12
MR	66.233
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-317.10125
PM7_Total_Energy_ev	-4352.00442
PM7_Electronic_Energy_ev	-29720.7685
PM7_Dipole_Debye	5.75792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.479
PM7_LUMO_Energy_ev	-0.501
PM7_COSMO_Area_square_ang	280.38
PM7_COSMO_Volue_cubic_ang	316.09
PM7_Electron_Affinity_ev	0.501
PM7_Ionization_Energy_ev	9.479
PM7_Energy_Gap_ev	8.978
PM7_Global_Hardness_ev	4.489
PM7_Global_Softness_ev	0.2227667631989307
PM7_Chemical_Potential_ev	-4.99
PM7_Electronigativity_ev	4.99
PM7_Back_Donation_Energy_ev	-1.12225
PM7_Electrophilicity_ev	2.7734573401648475
OPENEYE_Name	6-amino-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1~{H}-pyrimidine-2,4-dione
SMILES	c1(c([nH]c(=O)[nH]c1=O)N)OC2C(C(C(C(O2)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(N)[nH]c(=O)[nH]c2=O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C10H15N3O8/c11-7-6(8(18)13-10(19)12-7)21-9-5(17)4(16)3(15)2(1-14)20-9/h2-5,9,14-17H,1H2,(H4,11,12,13,18,19)/f/h12-13H,11H2
InChI_3D	1S/C10H15N3O8/c11-7-6(8(18)13-10(19)12-7)21-9-5(17)4(16)3(15)2(1-14)20-9/h2-5,9,14-17H,1H2,(H4,11,12,13,18,19)/t2-,3-,4+,5-,9+/m1/s1
AuxInfo	1/1/N:10,8,6,5,7,1,2,3,9,4,13,11,12,20,18,17,19,14,15,16,21/F:m/rA:36cCCCCCCCCCCNNNOOOOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s8;s2s4;s3s4;s2;d3;d4;s8s9;s5;s6;s7;s10;s1s9;s5;s6;s7;s8;s9;s10;s10;s11;s12;s13;s13;s17;s18;s19;s20;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.8051,-3.5875,0;-2.7913,-3.4219,0;-1.1641,-2.8198,0;-3.1401,-2.4792,0;-1.513,-1.8771,0;-4.2774,-1.149,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-2.5027,-1.702,0;-.2858,-4.4559,0;-2.7786,-5.1719,0;-.3003,-2.3161,0;-4.9272,-.389,0;-1.5143,-.8771,0;-1.9731,-4.0584,0;-3.2832,-3.5118,0;-.8414,-3.2018,0;-3.5713,-2.7323,0;-1.0208,-1.7886,0;-4.6574,-1.474,0;-3.8973,-.8241,0;.8674,2.0126,0;2.1675,-.2506,0;-.8689,2.0026,0;-1.2998,1.2513,0;-.2836,-4.9558,0;-3.2098,-5.425,0;.1338,-2.5642,0;-5.4188,-.4804,0;
Duplicates	ChEBI3867
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3867.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3867.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3867.sdf