CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19226 (7091)

Formula C₁₁H₁₆N₂O₆

MW 272.26

InChIKey YHRRPHCORALGKQ-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.62

logP -1.8894

PSA 113.78

MR 63.9653

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.86153

PM7_Total_Energy_ev -3711.05792

PM7_Electronic_Energy_ev -24957.3034

PM7_Dipole_Debye 8.7428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.378

PM7_LUMO_Energy_ev -0.207

PM7_COSMO_Area_square_ang 275.49

PM7_COSMO_Volue_cubic_ang 305.73

PM7_Electron_Affinity_ev 0.207

PM7_Ionization_Energy_ev 9.378

PM7_Energy_Gap_ev 9.171

PM7_Global_Hardness_ev 4.5855

PM7_Global_Softness_ev 0.2180787264202377

PM7_Chemical_Potential_ev -4.7925

PM7_Electronigativity_ev 4.7925

PM7_Back_Donation_Energy_ev -1.146375

PM7_Electrophilicity_ev 2.5044222276741905

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

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

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

InChI 1/C11H16N2O6/c1-5-3-13(11(17)12-9(5)16)10-8(18-2)7(15)6(4-14)19-10/h3,6-8,10,14-15H,4H2,1-2H3,(H,12,16,17)/f/h12H

InChI_3D 1S/C11H16N2O6/c1-5-3-13(11(17)12-9(5)16)10-8(18-2)7(15)6(4-14)19-10/h3,6-8,10,14-15H,4H2,1-2H3,(H,12,16,17)/t6-,7-,8-,10-/m1/s1

AuxInfo 1/1/N:9,10,1,11,2,7,5,6,3,8,4,12,13,18,17,14,15,19,16/F:m/rA:35cCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s5;s6;s2;;s7;s3s4;s1s4s8;d3;d4;s7s8;s5;s11;s6s10;s1;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s17;s18;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;.8674,2.5126,0;-.8653,-.5012,0;-1.9554,2.6442,0;3.787,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;1.8666,2.4083,0;.4984,5.4098,0;4.6543,1.9549,0;-1.0042,2.9527,0;-.4337,1.2538,0;1.8991,4.3285,0;.457,3.9493,0;2.563,3.7286,0;.3701,2.4607,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-1.8011,2.1686,0;-2.1096,3.1198,0;-2.431,2.4899,0;4.036,2.8864,0;3.5381,2.0191,0;2.1675,-.2506,0;.7017,5.8666,0;5.0867,2.206,0;

Duplicates ChEBI19226

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19226.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19226.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19226.sdf

Formula	C₁₁H₁₆N₂O₆
MW	272.26
InChIKey	YHRRPHCORALGKQ-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.62
logP	-1.8894
PSA	113.78
MR	63.9653
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.86153
PM7_Total_Energy_ev	-3711.05792
PM7_Electronic_Energy_ev	-24957.3034
PM7_Dipole_Debye	8.7428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.378
PM7_LUMO_Energy_ev	-0.207
PM7_COSMO_Area_square_ang	275.49
PM7_COSMO_Volue_cubic_ang	305.73
PM7_Electron_Affinity_ev	0.207
PM7_Ionization_Energy_ev	9.378
PM7_Energy_Gap_ev	9.171
PM7_Global_Hardness_ev	4.5855
PM7_Global_Softness_ev	0.2180787264202377
PM7_Chemical_Potential_ev	-4.7925
PM7_Electronigativity_ev	4.7925
PM7_Back_Donation_Energy_ev	-1.146375
PM7_Electrophilicity_ev	2.5044222276741905
OPENEYE_Name	1-[(2~{R},3~{R},4~{R},5~{R})-4-hydroxy-5-(hydroxymethyl)-3-methoxy-tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione
SMILES	c1c(c(=O)[nH]c(=O)n1C2C(C(C(O2)CO)O)OC)C
Canonical_SMILES	CO[C@@H]1[C@H](O)[C@H](O[C@H]1n1cc(C)c(=O)[nH]c1=O)CO
InChI	1/C11H16N2O6/c1-5-3-13(11(17)12-9(5)16)10-8(18-2)7(15)6(4-14)19-10/h3,6-8,10,14-15H,4H2,1-2H3,(H,12,16,17)/f/h12H
InChI_3D	1S/C11H16N2O6/c1-5-3-13(11(17)12-9(5)16)10-8(18-2)7(15)6(4-14)19-10/h3,6-8,10,14-15H,4H2,1-2H3,(H,12,16,17)/t6-,7-,8-,10-/m1/s1
AuxInfo	1/1/N:9,10,1,11,2,7,5,6,3,8,4,12,13,18,17,14,15,19,16/F:m/rA:35cCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s5;s6;s2;;s7;s3s4;s1s4s8;d3;d4;s7s8;s5;s11;s6s10;s1;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s17;s18;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;.8674,2.5126,0;-.8653,-.5012,0;-1.9554,2.6442,0;3.787,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;1.8666,2.4083,0;.4984,5.4098,0;4.6543,1.9549,0;-1.0042,2.9527,0;-.4337,1.2538,0;1.8991,4.3285,0;.457,3.9493,0;2.563,3.7286,0;.3701,2.4607,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-1.8011,2.1686,0;-2.1096,3.1198,0;-2.431,2.4899,0;4.036,2.8864,0;3.5381,2.0191,0;2.1675,-.2506,0;.7017,5.8666,0;5.0867,2.206,0;
Duplicates	ChEBI19226
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19226.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19226.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19226.sdf