CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19231 (7095)

Formula C₁₀H₁₄N₂O₆

MW 258.23

InChIKey WGNUTGFETAXDTJ-WYCIUFAENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.21

logP -2.1287

PSA 124.64

MR 59.064

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.66328

PM7_Total_Energy_ev -3561.15934

PM7_Electronic_Energy_ev -22755.74091

PM7_Dipole_Debye 7.425

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.73

PM7_LUMO_Energy_ev -0.491

PM7_COSMO_Area_square_ang 256.44

PM7_COSMO_Volue_cubic_ang 283.21

PM7_Electron_Affinity_ev 0.491

PM7_Ionization_Energy_ev 9.73

PM7_Energy_Gap_ev 9.239

PM7_Global_Hardness_ev 4.6195

PM7_Global_Softness_ev 0.21647364433380237

PM7_Chemical_Potential_ev -5.1105

PM7_Electronigativity_ev 5.1105

PM7_Back_Donation_Energy_ev -1.154875

PM7_Electrophilicity_ev 2.826843841324819

OPENEYE_Name 5-[(2~{S},3~{R},4~{R},5~{R})-4-hydroxy-5-(hydroxymethyl)-3-methoxy-tetrahydrofuran-2-yl]-1~{H}-pyrimidine-2,4-dione

SMILES c1c(c(=O)[nH]c(=O)[nH]1)C2C(C(C(O2)CO)O)OC

Canonical_SMILES CO[C@@H]1[C@H](O)[C@H](O[C@H]1c1c[nH]c(=O)[nH]c1=O)CO

InChI 1/C10H14N2O6/c1-17-8-6(14)5(3-13)18-7(8)4-2-11-10(16)12-9(4)15/h2,5-8,13-14H,3H2,1H3,(H2,11,12,15,16)/f/h11-12H

InChI_3D 1S/C10H14N2O6/c1-17-8-6(14)5(3-13)18-7(8)4-2-11-10(16)12-9(4)15/h2,5-8,13-14H,3H2,1H3,(H2,11,12,15,16)/t5-,6-,7+,8-/m1/s1

AuxInfo 1/1/N:9,1,10,2,8,7,5,6,3,4,11,12,17,16,13,14,18,15/F:m/rA:32cCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHH/rB:d1;s2;;s2;s5;s6;s7;;s8;s1s4;s3s4;d3;d4;s5s8;s7;s10;s6s9;s1;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s12;s16;s17;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-1.5143,-.8771,0;-1.9205,.0366,0;-2.9163,-.07,0;-3.1249,-1.0496,0;-2.4952,2.7259,0;-3.8352,-2.649,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-2.2541,-1.5505,0;-4.6567,.1123,0;-4.2411,-3.5629,0;-2.2862,1.748,0;-.4337,1.2538,0;-1.2191,-1.2806,0;-1.445,.1913,0;-2.9169,.43,0;-3.6005,-.8952,0;-2.0062,2.8304,0;-2.5997,3.2149,0;-2.9842,2.6214,0;-3.3783,-2.8519,0;-4.2922,-2.446,0;.8674,2.0126,0;2.1675,-.2506,0;-4.8603,.569,0;-3.9469,-3.9671,0;

Duplicates ChEBI19231

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19231.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19231.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19231.sdf

Formula	C₁₀H₁₄N₂O₆
MW	258.23
InChIKey	WGNUTGFETAXDTJ-WYCIUFAENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.21
logP	-2.1287
PSA	124.64
MR	59.064
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.66328
PM7_Total_Energy_ev	-3561.15934
PM7_Electronic_Energy_ev	-22755.74091
PM7_Dipole_Debye	7.425
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.73
PM7_LUMO_Energy_ev	-0.491
PM7_COSMO_Area_square_ang	256.44
PM7_COSMO_Volue_cubic_ang	283.21
PM7_Electron_Affinity_ev	0.491
PM7_Ionization_Energy_ev	9.73
PM7_Energy_Gap_ev	9.239
PM7_Global_Hardness_ev	4.6195
PM7_Global_Softness_ev	0.21647364433380237
PM7_Chemical_Potential_ev	-5.1105
PM7_Electronigativity_ev	5.1105
PM7_Back_Donation_Energy_ev	-1.154875
PM7_Electrophilicity_ev	2.826843841324819
OPENEYE_Name	5-[(2~{S},3~{R},4~{R},5~{R})-4-hydroxy-5-(hydroxymethyl)-3-methoxy-tetrahydrofuran-2-yl]-1~{H}-pyrimidine-2,4-dione
SMILES	c1c(c(=O)[nH]c(=O)[nH]1)C2C(C(C(O2)CO)O)OC
Canonical_SMILES	CO[C@@H]1[C@H](O)[C@H](O[C@H]1c1c[nH]c(=O)[nH]c1=O)CO
InChI	1/C10H14N2O6/c1-17-8-6(14)5(3-13)18-7(8)4-2-11-10(16)12-9(4)15/h2,5-8,13-14H,3H2,1H3,(H2,11,12,15,16)/f/h11-12H
InChI_3D	1S/C10H14N2O6/c1-17-8-6(14)5(3-13)18-7(8)4-2-11-10(16)12-9(4)15/h2,5-8,13-14H,3H2,1H3,(H2,11,12,15,16)/t5-,6-,7+,8-/m1/s1
AuxInfo	1/1/N:9,1,10,2,8,7,5,6,3,4,11,12,17,16,13,14,18,15/F:m/rA:32cCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHH/rB:d1;s2;;s2;s5;s6;s7;;s8;s1s4;s3s4;d3;d4;s5s8;s7;s10;s6s9;s1;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s12;s16;s17;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-1.5143,-.8771,0;-1.9205,.0366,0;-2.9163,-.07,0;-3.1249,-1.0496,0;-2.4952,2.7259,0;-3.8352,-2.649,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-2.2541,-1.5505,0;-4.6567,.1123,0;-4.2411,-3.5629,0;-2.2862,1.748,0;-.4337,1.2538,0;-1.2191,-1.2806,0;-1.445,.1913,0;-2.9169,.43,0;-3.6005,-.8952,0;-2.0062,2.8304,0;-2.5997,3.2149,0;-2.9842,2.6214,0;-3.3783,-2.8519,0;-4.2922,-2.446,0;.8674,2.0126,0;2.1675,-.2506,0;-4.8603,.569,0;-3.9469,-3.9671,0;
Duplicates	ChEBI19231
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19231.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19231.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19231.sdf