CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50547 (14429)

Formula C₁₀H₁₂N₄O₇

MW 300.23

InChIKey MFGPUMDDJCTHOI-MNZMCXTRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -3.06

logP -3.6823

PSA 173.43

MR 66.7465

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.02453

PM7_Total_Energy_ev -4202.0864

PM7_Electronic_Energy_ev -28380.78473

PM7_Dipole_Debye 4.25406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.181

PM7_LUMO_Energy_ev -0.816

PM7_COSMO_Area_square_ang 270.85

PM7_COSMO_Volue_cubic_ang 302.11

PM7_Electron_Affinity_ev 0.816

PM7_Ionization_Energy_ev 9.181

PM7_Energy_Gap_ev 8.365

PM7_Global_Hardness_ev 4.1825

PM7_Global_Softness_ev 0.2390914524805738

PM7_Chemical_Potential_ev -4.9985

PM7_Electronigativity_ev 4.9985

PM7_Back_Donation_Energy_ev -1.045625

PM7_Electrophilicity_ev 2.9868502390914524

OPENEYE_Name 3-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-7,9-dihydropurine-2,6,8-trione

SMILES c12c([nH]c(=O)[nH]1)n(c(=O)[nH]c2=O)C3C(C(C(O3)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(=O)[nH]c(=O)c2c1[nH]c(=O)[nH]2

InChI 1/C10H12N4O7/c15-1-2-4(16)5(17)8(21-2)14-6-3(11-9(19)12-6)7(18)13-10(14)20/h2,4-5,8,15-17H,1H2,(H2,11,12,19)(H,13,18,20)/f/h11-13H

InChI_3D 1S/C10H12N4O7/c15-1-2-4(16)5(17)8(21-2)14-6-3(11-9(19)12-6)7(18)13-10(14)20/h2,4-5,8,15-17H,1H2,(H2,11,12,19)(H,13,18,20)/t2-,4-,5-,8-/m1/s1

AuxInfo 1/1/N:10,8,1,6,7,2,3,9,4,5,11,12,13,14,21,19,20,15,16,17,18/F:m/rA:33cCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHH/rB:d1;s1;;;;s6;s6;s7;s8;s1s4;s2s4;s3s5;s2s5s9;d3;d4;d5;s8s9;s6;s7;s10;s6;s7;s8;s9;s10;s10;s11;s12;s13;s19;s20;s21;/rC:.868,-.5079,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;-.6613,-4.4929,0;.2058,-3.9917,0;-1.4029,-3.8222,0;-.0006,-3.0116,0;-2.9202,-2.9501,0;1.8258,-.1969,0;1.8258,-1.8263,0;-.868,-.5079,0;0,-2.0116,0;0,1,0;3.4178,-1.0114,0;-1.7333,-2.0149,0;-.9997,-2.9067,0;.3668,-5.909,0;1.8707,-3.4527,0;-3.7872,-2.4518,0;-1.0333,-4.827,0;.409,-4.4485,0;-1.6969,-4.2267,0;.4968,-2.96,0;-3.1693,-3.3836,0;-2.671,-2.5166,0;1.9803,.2786,0;1.9803,-2.3018,0;-1.3017,-.2592,0;.1633,-6.3657,0;2.2419,-3.7877,0;-4.2197,-2.7026,0;

Duplicates ChEBI50547

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50547.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50547.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50547.sdf

Formula	C₁₀H₁₂N₄O₇
MW	300.23
InChIKey	MFGPUMDDJCTHOI-MNZMCXTRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-3.06
logP	-3.6823
PSA	173.43
MR	66.7465
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.02453
PM7_Total_Energy_ev	-4202.0864
PM7_Electronic_Energy_ev	-28380.78473
PM7_Dipole_Debye	4.25406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.181
PM7_LUMO_Energy_ev	-0.816
PM7_COSMO_Area_square_ang	270.85
PM7_COSMO_Volue_cubic_ang	302.11
PM7_Electron_Affinity_ev	0.816
PM7_Ionization_Energy_ev	9.181
PM7_Energy_Gap_ev	8.365
PM7_Global_Hardness_ev	4.1825
PM7_Global_Softness_ev	0.2390914524805738
PM7_Chemical_Potential_ev	-4.9985
PM7_Electronigativity_ev	4.9985
PM7_Back_Donation_Energy_ev	-1.045625
PM7_Electrophilicity_ev	2.9868502390914524
OPENEYE_Name	3-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-7,9-dihydropurine-2,6,8-trione
SMILES	c12c([nH]c(=O)[nH]1)n(c(=O)[nH]c2=O)C3C(C(C(O3)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(=O)[nH]c(=O)c2c1[nH]c(=O)[nH]2
InChI	1/C10H12N4O7/c15-1-2-4(16)5(17)8(21-2)14-6-3(11-9(19)12-6)7(18)13-10(14)20/h2,4-5,8,15-17H,1H2,(H2,11,12,19)(H,13,18,20)/f/h11-13H
InChI_3D	1S/C10H12N4O7/c15-1-2-4(16)5(17)8(21-2)14-6-3(11-9(19)12-6)7(18)13-10(14)20/h2,4-5,8,15-17H,1H2,(H2,11,12,19)(H,13,18,20)/t2-,4-,5-,8-/m1/s1
AuxInfo	1/1/N:10,8,1,6,7,2,3,9,4,5,11,12,13,14,21,19,20,15,16,17,18/F:m/rA:33cCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHH/rB:d1;s1;;;;s6;s6;s7;s8;s1s4;s2s4;s3s5;s2s5s9;d3;d4;d5;s8s9;s6;s7;s10;s6;s7;s8;s9;s10;s10;s11;s12;s13;s19;s20;s21;/rC:.868,-.5079,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;-.6613,-4.4929,0;.2058,-3.9917,0;-1.4029,-3.8222,0;-.0006,-3.0116,0;-2.9202,-2.9501,0;1.8258,-.1969,0;1.8258,-1.8263,0;-.868,-.5079,0;0,-2.0116,0;0,1,0;3.4178,-1.0114,0;-1.7333,-2.0149,0;-.9997,-2.9067,0;.3668,-5.909,0;1.8707,-3.4527,0;-3.7872,-2.4518,0;-1.0333,-4.827,0;.409,-4.4485,0;-1.6969,-4.2267,0;.4968,-2.96,0;-3.1693,-3.3836,0;-2.671,-2.5166,0;1.9803,.2786,0;1.9803,-2.3018,0;-1.3017,-.2592,0;.1633,-6.3657,0;2.2419,-3.7877,0;-4.2197,-2.7026,0;
Duplicates	ChEBI50547
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50547.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50547.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50547.sdf