CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI45996 (13592)

Formula C₁₀H₁₄N₂O₆

MW 258.23

InChIKey DWRXFEITVBNRMK-WXRBYKJCNA-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 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.36

logP -2.5435

PSA 124.78

MR 59.2351

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.98605

PM7_Total_Energy_ev -3561.66696

PM7_Electronic_Energy_ev -22932.63499

PM7_Dipole_Debye 5.95701

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.644

PM7_LUMO_Energy_ev -0.465

PM7_COSMO_Area_square_ang 254.48

PM7_COSMO_Volue_cubic_ang 280.27

PM7_Electron_Affinity_ev 0.465

PM7_Ionization_Energy_ev 9.644

PM7_Energy_Gap_ev 9.179

PM7_Global_Hardness_ev 4.5895

PM7_Global_Softness_ev 0.2178886588953045

PM7_Chemical_Potential_ev -5.0545

PM7_Electronigativity_ev 5.0545

PM7_Back_Donation_Energy_ev -1.147375

PM7_Electrophilicity_ev 2.783306487634819

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

SMILES c1c(c(=O)[nH]c(=O)n1C2C(C(C(O2)CO)O)O)C

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(C)c(=O)[nH]c1=O

InChI 1/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/f/h11H

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

AuxInfo 1/1/N:9,1,10,2,7,5,6,3,8,4,11,12,18,16,17,13,14,15/F:m/rA:32cCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s5;s6;s2;s7;s3s4;s1s4s8;d3;d4;s7s8;s5;s6;s10;s1;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s16;s17;s18;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;-.8653,-.5012,0;-2.0522,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1318,2.4083,0;1.2364,5.4098,0;2.739,2.9527,0;-2.9195,1.9549,0;-.4337,1.2538,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-2.3012,2.8864,0;-1.8033,2.0191,0;2.1675,-.2506,0;1.0331,5.8666,0;3.1103,3.2875,0;-3.3519,2.206,0;

Duplicates ChEBI45996;ChEBI80699

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45996.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45996.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45996.sdf

Formula	C₁₀H₁₄N₂O₆
MW	258.23
InChIKey	DWRXFEITVBNRMK-WXRBYKJCNA-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	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.36
logP	-2.5435
PSA	124.78
MR	59.2351
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.98605
PM7_Total_Energy_ev	-3561.66696
PM7_Electronic_Energy_ev	-22932.63499
PM7_Dipole_Debye	5.95701
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.644
PM7_LUMO_Energy_ev	-0.465
PM7_COSMO_Area_square_ang	254.48
PM7_COSMO_Volue_cubic_ang	280.27
PM7_Electron_Affinity_ev	0.465
PM7_Ionization_Energy_ev	9.644
PM7_Energy_Gap_ev	9.179
PM7_Global_Hardness_ev	4.5895
PM7_Global_Softness_ev	0.2178886588953045
PM7_Chemical_Potential_ev	-5.0545
PM7_Electronigativity_ev	5.0545
PM7_Back_Donation_Energy_ev	-1.147375
PM7_Electrophilicity_ev	2.783306487634819
OPENEYE_Name	1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione
SMILES	c1c(c(=O)[nH]c(=O)n1C2C(C(C(O2)CO)O)O)C
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(C)c(=O)[nH]c1=O
InChI	1/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/f/h11H
InChI_3D	1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
AuxInfo	1/1/N:9,1,10,2,7,5,6,3,8,4,11,12,18,16,17,13,14,15/F:m/rA:32cCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s5;s6;s2;s7;s3s4;s1s4s8;d3;d4;s7s8;s5;s6;s10;s1;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s16;s17;s18;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;-.8653,-.5012,0;-2.0522,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1318,2.4083,0;1.2364,5.4098,0;2.739,2.9527,0;-2.9195,1.9549,0;-.4337,1.2538,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-2.3012,2.8864,0;-1.8033,2.0191,0;2.1675,-.2506,0;1.0331,5.8666,0;3.1103,3.2875,0;-3.3519,2.206,0;
Duplicates	ChEBI45996;ChEBI80699
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45996.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45996.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45996.sdf