CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19227 (7092)

Formula C₁₀H₁₄N₂O₆

MW 258.23

InChIKey SXUXMRMBWZCMEN-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 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 -1.91

logP -2.1978

PSA 113.78

MR 58.9993

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.24452

PM7_Total_Energy_ev -3560.95953

PM7_Electronic_Energy_ev -22901.41334

PM7_Dipole_Debye 8.89972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.745

PM7_LUMO_Energy_ev -0.328

PM7_COSMO_Area_square_ang 258.61

PM7_COSMO_Volue_cubic_ang 284.23

PM7_Electron_Affinity_ev 0.328

PM7_Ionization_Energy_ev 9.745

PM7_Energy_Gap_ev 9.417

PM7_Global_Hardness_ev 4.7085

PM7_Global_Softness_ev 0.2123818625889349

PM7_Chemical_Potential_ev -5.0365

PM7_Electronigativity_ev 5.0365

PM7_Back_Donation_Energy_ev -1.177125

PM7_Electrophilicity_ev 2.693674445152384

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

SMILES c1cn(c(=O)[nH]c1=O)C2C(C(C(O2)CO)O)OC

Canonical_SMILES CO[C@@H]1[C@H](O)[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)CO

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

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

AuxInfo 1/1/N:9,1,2,10,7,3,5,6,8,4,11,12,17,13,16,14,18,15/F:m/rA:32cCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;;s7;s3s4;s2s4s8;d3;d4;s7s8;s5;s10;s6s9;s1;s2;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s16;s17;/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;-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;-.4327,-.2506,0;-.4337,1.2538,0;1.8991,4.3285,0;.457,3.9493,0;2.563,3.7286,0;.3701,2.4607,0;-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 ChEBI19227

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19227.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19227.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19227.sdf

Formula	C₁₀H₁₄N₂O₆
MW	258.23
InChIKey	SXUXMRMBWZCMEN-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	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	-1.91
logP	-2.1978
PSA	113.78
MR	58.9993
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.24452
PM7_Total_Energy_ev	-3560.95953
PM7_Electronic_Energy_ev	-22901.41334
PM7_Dipole_Debye	8.89972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.745
PM7_LUMO_Energy_ev	-0.328
PM7_COSMO_Area_square_ang	258.61
PM7_COSMO_Volue_cubic_ang	284.23
PM7_Electron_Affinity_ev	0.328
PM7_Ionization_Energy_ev	9.745
PM7_Energy_Gap_ev	9.417
PM7_Global_Hardness_ev	4.7085
PM7_Global_Softness_ev	0.2123818625889349
PM7_Chemical_Potential_ev	-5.0365
PM7_Electronigativity_ev	5.0365
PM7_Back_Donation_Energy_ev	-1.177125
PM7_Electrophilicity_ev	2.693674445152384
OPENEYE_Name	1-[(2~{R},3~{R},4~{R},5~{R})-4-hydroxy-5-(hydroxymethyl)-3-methoxy-tetrahydrofuran-2-yl]pyrimidine-2,4-dione
SMILES	c1cn(c(=O)[nH]c1=O)C2C(C(C(O2)CO)O)OC
Canonical_SMILES	CO[C@@H]1[C@H](O)[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)CO
InChI	1/C10H14N2O6/c1-17-8-7(15)5(4-13)18-9(8)12-3-2-6(14)11-10(12)16/h2-3,5,7-9,13,15H,4H2,1H3,(H,11,14,16)/f/h11H
InChI_3D	1S/C10H14N2O6/c1-17-8-7(15)5(4-13)18-9(8)12-3-2-6(14)11-10(12)16/h2-3,5,7-9,13,15H,4H2,1H3,(H,11,14,16)/t5-,7-,8-,9-/m1/s1
AuxInfo	1/1/N:9,1,2,10,7,3,5,6,8,4,11,12,17,13,16,14,18,15/F:m/rA:32cCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;;s7;s3s4;s2s4s8;d3;d4;s7s8;s5;s10;s6s9;s1;s2;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s16;s17;/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;-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;-.4327,-.2506,0;-.4337,1.2538,0;1.8991,4.3285,0;.457,3.9493,0;2.563,3.7286,0;.3701,2.4607,0;-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	ChEBI19227
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19227.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19227.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19227.sdf