CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20601 (7244)

Formula C₁₀H₁₄N₂O₇

MW 274.23

InChIKey ZXIATBNUWJBBGT-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.8

logP -2.8433

PSA 134.01

MR 60.7611

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.11686

PM7_Total_Energy_ev -3856.13955

PM7_Electronic_Energy_ev -25101.30909

PM7_Dipole_Debye 4.4065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.24

PM7_LUMO_Energy_ev -0.547

PM7_COSMO_Area_square_ang 263.75

PM7_COSMO_Volue_cubic_ang 290

PM7_Electron_Affinity_ev 0.547

PM7_Ionization_Energy_ev 9.24

PM7_Energy_Gap_ev 8.693

PM7_Global_Hardness_ev 4.3465

PM7_Global_Softness_ev 0.2300701714022777

PM7_Chemical_Potential_ev -4.8935

PM7_Electronigativity_ev 4.8935

PM7_Back_Donation_Energy_ev -1.086625

PM7_Electrophilicity_ev 2.754669532957552

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

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

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

InChI 1/C10H14N2O7/c1-18-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)19-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/f/h11H

InChI_3D 1S/C10H14N2O7/c1-18-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)19-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1

AuxInfo 1/1/N:9,1,10,2,7,5,6,3,8,4,11,12,18,16,17,13,14,19,15/F:m/rA:33cCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s5;s6;;s7;s3s4;s1s4s8;d3;d4;s7s8;s5;s6;s10;s2s9;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;-2.381,-.3783,0;-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;-1.5143,-.8771,0;-.4337,1.2538,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-2.6305,-.8117,0;-2.1316,.0551,0;-2.8144,-.1289,0;-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 ChEBI20601

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20601.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20601.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20601.sdf

Formula	C₁₀H₁₄N₂O₇
MW	274.23
InChIKey	ZXIATBNUWJBBGT-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.8
logP	-2.8433
PSA	134.01
MR	60.7611
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.11686
PM7_Total_Energy_ev	-3856.13955
PM7_Electronic_Energy_ev	-25101.30909
PM7_Dipole_Debye	4.4065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.24
PM7_LUMO_Energy_ev	-0.547
PM7_COSMO_Area_square_ang	263.75
PM7_COSMO_Volue_cubic_ang	290
PM7_Electron_Affinity_ev	0.547
PM7_Ionization_Energy_ev	9.24
PM7_Energy_Gap_ev	8.693
PM7_Global_Hardness_ev	4.3465
PM7_Global_Softness_ev	0.2300701714022777
PM7_Chemical_Potential_ev	-4.8935
PM7_Electronigativity_ev	4.8935
PM7_Back_Donation_Energy_ev	-1.086625
PM7_Electrophilicity_ev	2.754669532957552
OPENEYE_Name	1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methoxy-pyrimidine-2,4-dione
SMILES	c1c(c(=O)[nH]c(=O)n1C2C(C(C(O2)CO)O)O)OC
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(OC)c(=O)[nH]c1=O
InChI	1/C10H14N2O7/c1-18-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)19-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/f/h11H
InChI_3D	1S/C10H14N2O7/c1-18-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)19-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
AuxInfo	1/1/N:9,1,10,2,7,5,6,3,8,4,11,12,18,16,17,13,14,19,15/F:m/rA:33cCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s5;s6;;s7;s3s4;s1s4s8;d3;d4;s7s8;s5;s6;s10;s2s9;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;-2.381,-.3783,0;-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;-1.5143,-.8771,0;-.4337,1.2538,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-2.6305,-.8117,0;-2.1316,.0551,0;-2.8144,-.1289,0;-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	ChEBI20601
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20601.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20601.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20601.sdf