CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50548 (14430)

Formula C₁₀H₁₂N₄O₇

MW 300.23

InChIKey XRFDFDQNRIGZOW-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 -242.72899

PM7_Total_Energy_ev -4202.0469

PM7_Electronic_Energy_ev -28214.12963

PM7_Dipole_Debye 3.73466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.195

PM7_LUMO_Energy_ev -0.794

PM7_COSMO_Area_square_ang 274.12

PM7_COSMO_Volue_cubic_ang 303.29

PM7_Electron_Affinity_ev 0.794

PM7_Ionization_Energy_ev 9.195

PM7_Energy_Gap_ev 8.401

PM7_Global_Hardness_ev 4.2005

PM7_Global_Softness_ev 0.23806689679800025

PM7_Chemical_Potential_ev -4.9945

PM7_Electronigativity_ev 4.9945

PM7_Back_Donation_Energy_ev -1.050125

PM7_Electrophilicity_ev 2.969292971074872

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

SMILES c12c([nH]c(=O)[nH]c1=O)n(c(=O)[nH]2)C3C(C(C(O3)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(=O)[nH]c2c1[nH]c(=O)[nH]c2=O

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

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

AuxInfo 1/1/N:10,8,1,6,7,2,3,9,5,4,11,12,13,14,21,19,20,15,17,16,18/F:m/rA:33cCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHH/rB:d1;s1;;;;s6;s6;s7;s8;s1s4;s2s5;s3s5;s2s4s9;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;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;4.8931,-1.8184,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;3.4178,-1.0114,0;-1.7333,-2.0149,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.5641,-1.0769,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;5.2638,-2.1539,0;4.5223,-1.4829,0;1.9803,.2786,0;-.0003,-2.5116,0;-1.3017,-.2592,0;3.0134,-6.0185,0;.241,-4.2073,0;6.0529,-1.1821,0;

Duplicates ChEBI50548

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50548.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50548.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50548.sdf

Formula	C₁₀H₁₂N₄O₇
MW	300.23
InChIKey	XRFDFDQNRIGZOW-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	-242.72899
PM7_Total_Energy_ev	-4202.0469
PM7_Electronic_Energy_ev	-28214.12963
PM7_Dipole_Debye	3.73466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.195
PM7_LUMO_Energy_ev	-0.794
PM7_COSMO_Area_square_ang	274.12
PM7_COSMO_Volue_cubic_ang	303.29
PM7_Electron_Affinity_ev	0.794
PM7_Ionization_Energy_ev	9.195
PM7_Energy_Gap_ev	8.401
PM7_Global_Hardness_ev	4.2005
PM7_Global_Softness_ev	0.23806689679800025
PM7_Chemical_Potential_ev	-4.9945
PM7_Electronigativity_ev	4.9945
PM7_Back_Donation_Energy_ev	-1.050125
PM7_Electrophilicity_ev	2.969292971074872
OPENEYE_Name	9-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3,7-dihydropurine-2,6,8-trione
SMILES	c12c([nH]c(=O)[nH]c1=O)n(c(=O)[nH]2)C3C(C(C(O3)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(=O)[nH]c2c1[nH]c(=O)[nH]c2=O
InChI	1/C10H12N4O7/c15-1-2-4(16)5(17)8(21-2)14-6-3(11-10(14)20)7(18)13-9(19)12-6/h2,4-5,8,15-17H,1H2,(H,11,20)(H2,12,13,18,19)/f/h11-13H
InChI_3D	1S/C10H12N4O7/c15-1-2-4(16)5(17)8(21-2)14-6-3(11-10(14)20)7(18)13-9(19)12-6/h2,4-5,8,15-17H,1H2,(H,11,20)(H2,12,13,18,19)/t2-,4-,5-,8-/m1/s1
AuxInfo	1/1/N:10,8,1,6,7,2,3,9,5,4,11,12,13,14,21,19,20,15,17,16,18/F:m/rA:33cCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHH/rB:d1;s1;;;;s6;s6;s7;s8;s1s4;s2s5;s3s5;s2s4s9;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;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;4.8931,-1.8184,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;3.4178,-1.0114,0;-1.7333,-2.0149,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.5641,-1.0769,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;5.2638,-2.1539,0;4.5223,-1.4829,0;1.9803,.2786,0;-.0003,-2.5116,0;-1.3017,-.2592,0;3.0134,-6.0185,0;.241,-4.2073,0;6.0529,-1.1821,0;
Duplicates	ChEBI50548
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50548.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50548.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50548.sdf