CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20598 (7243)

Formula C₁₂H₁₆N₂O₈

MW 316.27

InChIKey YIZYCHKPHCPKHZ-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.82

logP -3.1364

PSA 151.08

MR 70.1341

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -314.788

PM7_Total_Energy_ev -4424.89577

PM7_Electronic_Energy_ev -30567.97704

PM7_Dipole_Debye 6.74323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.819

PM7_LUMO_Energy_ev -0.62

PM7_COSMO_Area_square_ang 303.96

PM7_COSMO_Volue_cubic_ang 337.18

PM7_Electron_Affinity_ev 0.62

PM7_Ionization_Energy_ev 9.819

PM7_Energy_Gap_ev 9.199

PM7_Global_Hardness_ev 4.5995

PM7_Global_Softness_ev 0.2174149364061311

PM7_Chemical_Potential_ev -5.2195

PM7_Electronigativity_ev 5.2195

PM7_Back_Donation_Energy_ev -1.149875

PM7_Electrophilicity_ev 2.9615371507772585

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

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

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

InChI 1/C12H16N2O8/c1-21-7(16)2-5-3-14(12(20)13-10(5)19)11-9(18)8(17)6(4-15)22-11/h3,6,8-9,11,15,17-18H,2,4H2,1H3,(H,13,19,20)/f/h13H

InChI_3D 1S/C12H16N2O8/c1-21-7(16)2-5-3-14(12(20)13-10(5)19)11-9(18)8(17)6(4-15)22-11/h3,6,8-9,11,15,17-18H,2,4H2,1H3,(H,13,19,20)/t6-,8-,9-,11-/m1/s1

AuxInfo 1/1/N:10,11,1,12,2,8,5,6,7,3,9,4,13,14,21,17,19,20,15,16,22,18/F:m/rA:38cCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s2;;;;s6;s6;s7;;s2s5;s8;s3s4;s1s4s9;d3;d4;d5;s8s9;s6;s7;s12;s5s10;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s19;s20;s21;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-1.7307,-1.0024,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;-2.5946,-2.5036,0;-.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;-2.5974,-.5036,0;-.1318,2.4083,0;1.2364,5.4098,0;2.739,2.9527,0;-2.9195,1.9549,0;-1.7293,-2.0024,0;-.4337,1.2538,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-2.344,-2.9363,0;-2.8452,-2.0709,0;-3.0273,-2.7542,0;-.6147,-.9339,0;-1.1159,-.0685,0;-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 ChEBI20598

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20598.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20598.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20598.sdf

Formula	C₁₂H₁₆N₂O₈
MW	316.27
InChIKey	YIZYCHKPHCPKHZ-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.82
logP	-3.1364
PSA	151.08
MR	70.1341
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-314.788
PM7_Total_Energy_ev	-4424.89577
PM7_Electronic_Energy_ev	-30567.97704
PM7_Dipole_Debye	6.74323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.819
PM7_LUMO_Energy_ev	-0.62
PM7_COSMO_Area_square_ang	303.96
PM7_COSMO_Volue_cubic_ang	337.18
PM7_Electron_Affinity_ev	0.62
PM7_Ionization_Energy_ev	9.819
PM7_Energy_Gap_ev	9.199
PM7_Global_Hardness_ev	4.5995
PM7_Global_Softness_ev	0.2174149364061311
PM7_Chemical_Potential_ev	-5.2195
PM7_Electronigativity_ev	5.2195
PM7_Back_Donation_Energy_ev	-1.149875
PM7_Electrophilicity_ev	2.9615371507772585
OPENEYE_Name	methyl 2-[1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2,4-dioxo-pyrimidin-5-yl]acetate
SMILES	c1c(c(=O)[nH]c(=O)n1C2C(C(C(O2)CO)O)O)CC(=O)OC
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(CC(=O)OC)c(=O)[nH]c1=O
InChI	1/C12H16N2O8/c1-21-7(16)2-5-3-14(12(20)13-10(5)19)11-9(18)8(17)6(4-15)22-11/h3,6,8-9,11,15,17-18H,2,4H2,1H3,(H,13,19,20)/f/h13H
InChI_3D	1S/C12H16N2O8/c1-21-7(16)2-5-3-14(12(20)13-10(5)19)11-9(18)8(17)6(4-15)22-11/h3,6,8-9,11,15,17-18H,2,4H2,1H3,(H,13,19,20)/t6-,8-,9-,11-/m1/s1
AuxInfo	1/1/N:10,11,1,12,2,8,5,6,7,3,9,4,13,14,21,17,19,20,15,16,22,18/F:m/rA:38cCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s2;;;;s6;s6;s7;;s2s5;s8;s3s4;s1s4s9;d3;d4;d5;s8s9;s6;s7;s12;s5s10;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s19;s20;s21;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-1.7307,-1.0024,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;-2.5946,-2.5036,0;-.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;-2.5974,-.5036,0;-.1318,2.4083,0;1.2364,5.4098,0;2.739,2.9527,0;-2.9195,1.9549,0;-1.7293,-2.0024,0;-.4337,1.2538,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-2.344,-2.9363,0;-2.8452,-2.0709,0;-3.0273,-2.7542,0;-.6147,-.9339,0;-1.1159,-.0685,0;-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	ChEBI20598
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20598.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20598.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20598.sdf