CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI25722 (7511)

Formula C₁₀H₁₂N₂O₈

MW 288.21

InChIKey FKCRAVPPBFWEJD-HGPBRVHRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -5.56

logP -3.1537

PSA 162.08

MR 61.2284

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -307.15384

PM7_Total_Energy_ev -4125.19989

PM7_Electronic_Energy_ev -27087.85745

PM7_Dipole_Debye 5.14622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.203

PM7_LUMO_Energy_ev -1.351

PM7_COSMO_Area_square_ang 262.87

PM7_COSMO_Volue_cubic_ang 294.04

PM7_Electron_Affinity_ev 1.351

PM7_Ionization_Energy_ev 10.203

PM7_Energy_Gap_ev 8.852

PM7_Global_Hardness_ev 4.426

PM7_Global_Softness_ev 0.22593764121102575

PM7_Chemical_Potential_ev -5.777

PM7_Electronigativity_ev 5.777

PM7_Back_Donation_Energy_ev -1.1065

PM7_Electrophilicity_ev 3.770190804338003

OPENEYE_Name 3-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2,6-dioxo-pyrimidine-4-carboxylic acid

SMILES c1c(n(c(=O)[nH]c1=O)C2C(C(C(O2)CO)O)O)C(=O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(=O)[nH]c(=O)cc1C(=O)O

InChI 1/C10H12N2O8/c13-2-4-6(15)7(16)8(20-4)12-3(9(17)18)1-5(14)11-10(12)19/h1,4,6-8,13,15-16H,2H2,(H,17,18)(H,11,14,19)/f/h11,17H

InChI_3D 1S/C10H12N2O8/c13-2-4-6(15)7(16)8(20-4)12-3(9(17)18)1-5(14)11-10(12)19/h1,4,6-8,13,15-16H,2H2,(H,17,18)(H,11,14,19)/t4-,6-,7-,8-/m1/s1

AuxInfo 1/1/N:1,10,2,8,3,6,7,9,5,4,11,12,20,13,18,19,15,17,14,16/E:(17,18)/F:1,10,2,8,3,6,7,9,5,4,11,12,20,13,18,19,17,15,14,16/rA:32cCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHH/rB:d1;s1;;s2;;s6;s6;s7;s8;s3s4;s2s4s9;d3;d4;d5;s8s9;s5;s6;s7;s10;s1;s6;s7;s8;s9;s10;s10;s11;s17;s18;s19;s20;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.5181,1.8757,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;.8674,2.5126,0;3.787,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.521,2.8757,0;1.8666,2.4083,0;-2.3826,1.3732,0;.4984,5.4098,0;-.2907,3.1841,0;4.6543,1.9549,0;-.4327,-.2506,0;1.8991,4.3285,0;.457,3.9493,0;2.563,3.7286,0;.3701,2.4607,0;4.036,2.8864,0;3.5381,2.0191,0;2.1675,-.2506,0;-2.8164,1.622,0;.7017,5.8666,0;-.6621,3.5188,0;5.0867,2.206,0;

Duplicates ChEBI25722

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25722.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25722.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25722.sdf

Formula	C₁₀H₁₂N₂O₈
MW	288.21
InChIKey	FKCRAVPPBFWEJD-HGPBRVHRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-5.56
logP	-3.1537
PSA	162.08
MR	61.2284
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-307.15384
PM7_Total_Energy_ev	-4125.19989
PM7_Electronic_Energy_ev	-27087.85745
PM7_Dipole_Debye	5.14622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.203
PM7_LUMO_Energy_ev	-1.351
PM7_COSMO_Area_square_ang	262.87
PM7_COSMO_Volue_cubic_ang	294.04
PM7_Electron_Affinity_ev	1.351
PM7_Ionization_Energy_ev	10.203
PM7_Energy_Gap_ev	8.852
PM7_Global_Hardness_ev	4.426
PM7_Global_Softness_ev	0.22593764121102575
PM7_Chemical_Potential_ev	-5.777
PM7_Electronigativity_ev	5.777
PM7_Back_Donation_Energy_ev	-1.1065
PM7_Electrophilicity_ev	3.770190804338003
OPENEYE_Name	3-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2,6-dioxo-pyrimidine-4-carboxylic acid
SMILES	c1c(n(c(=O)[nH]c1=O)C2C(C(C(O2)CO)O)O)C(=O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(=O)[nH]c(=O)cc1C(=O)O
InChI	1/C10H12N2O8/c13-2-4-6(15)7(16)8(20-4)12-3(9(17)18)1-5(14)11-10(12)19/h1,4,6-8,13,15-16H,2H2,(H,17,18)(H,11,14,19)/f/h11,17H
InChI_3D	1S/C10H12N2O8/c13-2-4-6(15)7(16)8(20-4)12-3(9(17)18)1-5(14)11-10(12)19/h1,4,6-8,13,15-16H,2H2,(H,17,18)(H,11,14,19)/t4-,6-,7-,8-/m1/s1
AuxInfo	1/1/N:1,10,2,8,3,6,7,9,5,4,11,12,20,13,18,19,15,17,14,16/E:(17,18)/F:1,10,2,8,3,6,7,9,5,4,11,12,20,13,18,19,17,15,14,16/rA:32cCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHH/rB:d1;s1;;s2;;s6;s6;s7;s8;s3s4;s2s4s9;d3;d4;d5;s8s9;s5;s6;s7;s10;s1;s6;s7;s8;s9;s10;s10;s11;s17;s18;s19;s20;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.5181,1.8757,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;.8674,2.5126,0;3.787,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.521,2.8757,0;1.8666,2.4083,0;-2.3826,1.3732,0;.4984,5.4098,0;-.2907,3.1841,0;4.6543,1.9549,0;-.4327,-.2506,0;1.8991,4.3285,0;.457,3.9493,0;2.563,3.7286,0;.3701,2.4607,0;4.036,2.8864,0;3.5381,2.0191,0;2.1675,-.2506,0;-2.8164,1.622,0;.7017,5.8666,0;-.6621,3.5188,0;5.0867,2.206,0;
Duplicates	ChEBI25722
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25722.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25722.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25722.sdf