CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48991 (14145)

Formula C₆H₆N₄O₂

MW 166.14

InChIKey PFWLFWPASULGAN-DEPUQRHONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.91

logP -1.0501

PSA 83.54

MR 42.2364

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.16644

PM7_Total_Energy_ev -2153.33636

PM7_Electronic_Energy_ev -10892.05082

PM7_Dipole_Debye 4.78819

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.524

PM7_LUMO_Energy_ev -0.719

PM7_COSMO_Area_square_ang 173.95

PM7_COSMO_Volue_cubic_ang 173.53

PM7_Electron_Affinity_ev 0.719

PM7_Ionization_Energy_ev 9.524

PM7_Energy_Gap_ev 8.805

PM7_Global_Hardness_ev 4.4025

PM7_Global_Softness_ev 0.2271436683702442

PM7_Chemical_Potential_ev -5.1215

PM7_Electronigativity_ev 5.1215

PM7_Back_Donation_Energy_ev -1.100625

PM7_Electrophilicity_ev 2.978962208972175

OPENEYE_Name 7-methyl-3~{H}-purine-2,6-dione

SMILES c1nc2c(n1C)c(=O)[nH]c(=O)[nH]2

Canonical_SMILES O=c1[nH]c(=O)c2c([nH]1)ncn2C

InChI 1/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)/f/h8-9H

InChI_3D 1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)

AuxInfo 1/1/N:6,1,2,3,4,5,7,9,10,8,11,12/F:m/rA:18nCCCCCCNNNNOOHHHHHH/rB:;d2;s2;;;d1s3;s1s2s6;s3s5;s4s5;d4;d5;s1;s6;s6;s6;s9;s10;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.1349,.7541,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;1.6593,.9087,0;2.6104,.5996,0;2.2894,1.2297,0;-.0003,-2.5116,0;-1.3017,-.2592,0;

Duplicates ChEBI48991

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48991.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48991.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48991.sdf

Formula	C₆H₆N₄O₂
MW	166.14
InChIKey	PFWLFWPASULGAN-DEPUQRHONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.91
logP	-1.0501
PSA	83.54
MR	42.2364
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.16644
PM7_Total_Energy_ev	-2153.33636
PM7_Electronic_Energy_ev	-10892.05082
PM7_Dipole_Debye	4.78819
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.524
PM7_LUMO_Energy_ev	-0.719
PM7_COSMO_Area_square_ang	173.95
PM7_COSMO_Volue_cubic_ang	173.53
PM7_Electron_Affinity_ev	0.719
PM7_Ionization_Energy_ev	9.524
PM7_Energy_Gap_ev	8.805
PM7_Global_Hardness_ev	4.4025
PM7_Global_Softness_ev	0.2271436683702442
PM7_Chemical_Potential_ev	-5.1215
PM7_Electronigativity_ev	5.1215
PM7_Back_Donation_Energy_ev	-1.100625
PM7_Electrophilicity_ev	2.978962208972175
OPENEYE_Name	7-methyl-3~{H}-purine-2,6-dione
SMILES	c1nc2c(n1C)c(=O)[nH]c(=O)[nH]2
Canonical_SMILES	O=c1[nH]c(=O)c2c([nH]1)ncn2C
InChI	1/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)/f/h8-9H
InChI_3D	1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
AuxInfo	1/1/N:6,1,2,3,4,5,7,9,10,8,11,12/F:m/rA:18nCCCCCCNNNNOOHHHHHH/rB:;d2;s2;;;d1s3;s1s2s6;s3s5;s4s5;d4;d5;s1;s6;s6;s6;s9;s10;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.1349,.7541,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;1.6593,.9087,0;2.6104,.5996,0;2.2894,1.2297,0;-.0003,-2.5116,0;-1.3017,-.2592,0;
Duplicates	ChEBI48991
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48991.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48991.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48991.sdf