CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192169 (105823)

Formula C₆H₆N₄O₃

MW 182.14

InChIKey XJEJWDFDVPDMAS-XRCGAZDNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.34

logP -1.7568

PSA 103.51

MR 45.0621

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.20478

PM7_Total_Energy_ev -2449.04679

PM7_Electronic_Energy_ev -12590.96341

PM7_Dipole_Debye 3.65518

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.05

PM7_LUMO_Energy_ev -0.659

PM7_COSMO_Area_square_ang 184.69

PM7_COSMO_Volue_cubic_ang 184.46

PM7_Electron_Affinity_ev 0.659

PM7_Ionization_Energy_ev 9.05

PM7_Energy_Gap_ev 8.391

PM7_Global_Hardness_ev 4.1955

PM7_Global_Softness_ev 0.23835061375283043

PM7_Chemical_Potential_ev -4.8545

PM7_Electronigativity_ev 4.8545

PM7_Back_Donation_Energy_ev -1.048875

PM7_Electrophilicity_ev 2.8085055714455964

OPENEYE_Name 9-methyl-3,7-dihydropurine-2,6,8-trione

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

Canonical_SMILES O=c1[nH]c(=O)c2c([nH]1)n(C)c(=O)[nH]2

InChI 1/C6H6N4O3/c1-10-3-2(7-6(10)13)4(11)9-5(12)8-3/h1H3,(H,7,13)(H2,8,9,11,12)/f/h7-9H

InChI_3D 1S/C6H6N4O3/c1-10-3-2(7-6(10)13)4(11)9-5(12)8-3/h1H3,(H,7,13)(H2,8,9,11,12)

AuxInfo 1/1/N:6,1,2,3,5,4,7,8,9,10,11,13,12/F:m/rA:19nCCCCCCNNNNOOOHHHHHH/rB:d1;s1;;;;s1s4;s2s5;s3s5;s2s4s6;d3;d4;d5;s6;s6;s6;s7;s8;s9;/rC:.868,-.5079,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;2.1348,-2.7774,0;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;2.6103,-2.6229,0;1.6592,-2.9319,0;2.2893,-3.2529,0;1.9803,.2786,0;-.0003,-2.5116,0;-1.3017,-.2592,0;

Duplicates ChEBI192169

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192169.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192169.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192169.sdf

Formula	C₆H₆N₄O₃
MW	182.14
InChIKey	XJEJWDFDVPDMAS-XRCGAZDNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.34
logP	-1.7568
PSA	103.51
MR	45.0621
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.20478
PM7_Total_Energy_ev	-2449.04679
PM7_Electronic_Energy_ev	-12590.96341
PM7_Dipole_Debye	3.65518
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.05
PM7_LUMO_Energy_ev	-0.659
PM7_COSMO_Area_square_ang	184.69
PM7_COSMO_Volue_cubic_ang	184.46
PM7_Electron_Affinity_ev	0.659
PM7_Ionization_Energy_ev	9.05
PM7_Energy_Gap_ev	8.391
PM7_Global_Hardness_ev	4.1955
PM7_Global_Softness_ev	0.23835061375283043
PM7_Chemical_Potential_ev	-4.8545
PM7_Electronigativity_ev	4.8545
PM7_Back_Donation_Energy_ev	-1.048875
PM7_Electrophilicity_ev	2.8085055714455964
OPENEYE_Name	9-methyl-3,7-dihydropurine-2,6,8-trione
SMILES	c12c([nH]c(=O)[nH]c1=O)n(c(=O)[nH]2)C
Canonical_SMILES	O=c1[nH]c(=O)c2c([nH]1)n(C)c(=O)[nH]2
InChI	1/C6H6N4O3/c1-10-3-2(7-6(10)13)4(11)9-5(12)8-3/h1H3,(H,7,13)(H2,8,9,11,12)/f/h7-9H
InChI_3D	1S/C6H6N4O3/c1-10-3-2(7-6(10)13)4(11)9-5(12)8-3/h1H3,(H,7,13)(H2,8,9,11,12)
AuxInfo	1/1/N:6,1,2,3,5,4,7,8,9,10,11,13,12/F:m/rA:19nCCCCCCNNNNOOOHHHHHH/rB:d1;s1;;;;s1s4;s2s5;s3s5;s2s4s6;d3;d4;d5;s6;s6;s6;s7;s8;s9;/rC:.868,-.5079,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;2.1348,-2.7774,0;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;2.6103,-2.6229,0;1.6592,-2.9319,0;2.2893,-3.2529,0;1.9803,.2786,0;-.0003,-2.5116,0;-1.3017,-.2592,0;
Duplicates	ChEBI192169
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192169.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192169.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192169.sdf