CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI25858 (7517)

Formula C₇H₈N₄O₂

MW 180.17

InChIKey QUNWUDVFRNGTCO-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.76

logP -1.0397

PSA 72.68

MR 47.1377

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.11994

PM7_Total_Energy_ev -2303.06371

PM7_Electronic_Energy_ev -12546.34364

PM7_Dipole_Debye 4.20718

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.385

PM7_LUMO_Energy_ev -0.578

PM7_COSMO_Area_square_ang 189.78

PM7_COSMO_Volue_cubic_ang 193.96

PM7_Electron_Affinity_ev 0.578

PM7_Ionization_Energy_ev 9.385

PM7_Energy_Gap_ev 8.807

PM7_Global_Hardness_ev 4.4035

PM7_Global_Softness_ev 0.22709208584080845

PM7_Chemical_Potential_ev -4.9815

PM7_Electronigativity_ev 4.9815

PM7_Back_Donation_Energy_ev -1.100875

PM7_Electrophilicity_ev 2.8176839162030203

OPENEYE_Name 1,7-dimethyl-3~{H}-purine-2,6-dione

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

Canonical_SMILES Cn1cnc2c1c(=O)n(c(=O)[nH]2)C

InChI 1/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)/f/h9H

InChI_3D 1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)

AuxInfo 1/1/N:6,7,1,2,3,4,5,8,10,9,11,12,13/F:m/rA:21nCCCCCCCNNNNOOHHHHHHHH/rB:;d2;s2;;;;d1s3;s1s2s6;s3s5;s4s5s7;d4;d5;s1;s6;s6;s6;s7;s7;s7;s10;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.1349,.7541,0;-1.7355,-.0104,0;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;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;-.0003,-2.5116,0;

Duplicates ChEBI25858

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25858.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25858.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25858.sdf

Formula	C₇H₈N₄O₂
MW	180.17
InChIKey	QUNWUDVFRNGTCO-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.76
logP	-1.0397
PSA	72.68
MR	47.1377
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.11994
PM7_Total_Energy_ev	-2303.06371
PM7_Electronic_Energy_ev	-12546.34364
PM7_Dipole_Debye	4.20718
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.385
PM7_LUMO_Energy_ev	-0.578
PM7_COSMO_Area_square_ang	189.78
PM7_COSMO_Volue_cubic_ang	193.96
PM7_Electron_Affinity_ev	0.578
PM7_Ionization_Energy_ev	9.385
PM7_Energy_Gap_ev	8.807
PM7_Global_Hardness_ev	4.4035
PM7_Global_Softness_ev	0.22709208584080845
PM7_Chemical_Potential_ev	-4.9815
PM7_Electronigativity_ev	4.9815
PM7_Back_Donation_Energy_ev	-1.100875
PM7_Electrophilicity_ev	2.8176839162030203
OPENEYE_Name	1,7-dimethyl-3~{H}-purine-2,6-dione
SMILES	c1nc2c(n1C)c(=O)n(c(=O)[nH]2)C
Canonical_SMILES	Cn1cnc2c1c(=O)n(c(=O)[nH]2)C
InChI	1/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)/f/h9H
InChI_3D	1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
AuxInfo	1/1/N:6,7,1,2,3,4,5,8,10,9,11,12,13/F:m/rA:21nCCCCCCCNNNNOOHHHHHHHH/rB:;d2;s2;;;;d1s3;s1s2s6;s3s5;s4s5s7;d4;d5;s1;s6;s6;s6;s7;s7;s7;s10;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.1349,.7541,0;-1.7355,-.0104,0;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;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;-.0003,-2.5116,0;
Duplicates	ChEBI25858
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25858.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25858.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25858.sdf