CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112004_t1 (13122)

Formula C₇H₁₀N₄O₂

MW 182.18

InChIKey OSCRZLORGNTZPM-DEPUQRHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.69

logP -0.9633

PSA 72.2

MR 55.0464

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.4996

PM7_Total_Energy_ev -2329.3778

PM7_Electronic_Energy_ev -13006.88268

PM7_Dipole_Debye 6.46145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.28

PM7_LUMO_Energy_ev 0.127

PM7_COSMO_Area_square_ang 197.76

PM7_COSMO_Volue_cubic_ang 202.47

PM7_Electron_Affinity_ev -0.127

PM7_Ionization_Energy_ev 7.28

PM7_Energy_Gap_ev 7.407

PM7_Global_Hardness_ev 3.7035

PM7_Global_Softness_ev 0.27001485081679494

PM7_Chemical_Potential_ev -3.5765

PM7_Electronigativity_ev 3.5765

PM7_Back_Donation_Energy_ev -0.925875

PM7_Electrophilicity_ev 1.726927534764412

OPENEYE_Name 7,9-dimethyl-3,8-dihydropurine-2,6-dione

SMILES c12c([nH]c(=O)[nH]c1=O)N(CN2C)C

Canonical_SMILES CN1CN(c2c1[nH]c(=O)[nH]c2=O)C

InChI 1/C7H10N4O2/c1-10-3-11(2)5-4(10)6(12)9-7(13)8-5/h3H2,1-2H3,(H2,8,9,12,13)/f/h8-9H

InChI_3D 1S/C7H10N4O2/c1-10-3-11(2)5-4(10)6(12)9-7(13)8-5/h3H2,1-2H3,(H2,8,9,12,13)

AuxInfo 1/1/N:6,7,5,1,2,3,4,8,9,10,11,12,13/F:m/rA:23cCCCCCCCNNNNOOHHHHHHHHHH/rB:d1;s1;;;;;s2s4;s3s4;s1s5s6;s2s5s7;d3;d4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;/rC:.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.4178,-1.0115,0;2.1349,.7541,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;2.7893,-.6769,0;2.7894,-1.3461,0;1.6593,.9087,0;2.6104,.5996,0;2.2894,1.2297,0;2.6103,-2.6229,0;1.6592,-2.9319,0;2.2893,-3.2529,0;-.0003,-2.5116,0;-1.3017,-.2592,0;

Duplicates CHEMBL112004_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112004_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112004_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112004_t1.sdf

Formula	C₇H₁₀N₄O₂
MW	182.18
InChIKey	OSCRZLORGNTZPM-DEPUQRHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.69
logP	-0.9633
PSA	72.2
MR	55.0464
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.4996
PM7_Total_Energy_ev	-2329.3778
PM7_Electronic_Energy_ev	-13006.88268
PM7_Dipole_Debye	6.46145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.28
PM7_LUMO_Energy_ev	0.127
PM7_COSMO_Area_square_ang	197.76
PM7_COSMO_Volue_cubic_ang	202.47
PM7_Electron_Affinity_ev	-0.127
PM7_Ionization_Energy_ev	7.28
PM7_Energy_Gap_ev	7.407
PM7_Global_Hardness_ev	3.7035
PM7_Global_Softness_ev	0.27001485081679494
PM7_Chemical_Potential_ev	-3.5765
PM7_Electronigativity_ev	3.5765
PM7_Back_Donation_Energy_ev	-0.925875
PM7_Electrophilicity_ev	1.726927534764412
OPENEYE_Name	7,9-dimethyl-3,8-dihydropurine-2,6-dione
SMILES	c12c([nH]c(=O)[nH]c1=O)N(CN2C)C
Canonical_SMILES	CN1CN(c2c1[nH]c(=O)[nH]c2=O)C
InChI	1/C7H10N4O2/c1-10-3-11(2)5-4(10)6(12)9-7(13)8-5/h3H2,1-2H3,(H2,8,9,12,13)/f/h8-9H
InChI_3D	1S/C7H10N4O2/c1-10-3-11(2)5-4(10)6(12)9-7(13)8-5/h3H2,1-2H3,(H2,8,9,12,13)
AuxInfo	1/1/N:6,7,5,1,2,3,4,8,9,10,11,12,13/F:m/rA:23cCCCCCCCNNNNOOHHHHHHHHHH/rB:d1;s1;;;;;s2s4;s3s4;s1s5s6;s2s5s7;d3;d4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;/rC:.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.4178,-1.0115,0;2.1349,.7541,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;2.7893,-.6769,0;2.7894,-1.3461,0;1.6593,.9087,0;2.6104,.5996,0;2.2894,1.2297,0;2.6103,-2.6229,0;1.6592,-2.9319,0;2.2893,-3.2529,0;-.0003,-2.5116,0;-1.3017,-.2592,0;
Duplicates	CHEMBL112004_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112004_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112004_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112004_t1.sdf