CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112004_t0 (13121)

Formula C₇H₁₀N₄O₂

MW 182.18

InChIKey OSCRZLORGNTZPM-BAINRFMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.72

logP -0.1387

PSA 72.72

MR 53.441

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.40038

PM7_Total_Energy_ev -2328.58733

PM7_Electronic_Energy_ev -13017.05148

PM7_Dipole_Debye 4.48169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.803

PM7_LUMO_Energy_ev -0.264

PM7_COSMO_Area_square_ang 197.08

PM7_COSMO_Volue_cubic_ang 200.78

PM7_Electron_Affinity_ev 0.264

PM7_Ionization_Energy_ev 7.803

PM7_Energy_Gap_ev 7.539

PM7_Global_Hardness_ev 3.7695

PM7_Global_Softness_ev 0.26528717336516777

PM7_Chemical_Potential_ev -4.0335

PM7_Electronigativity_ev 4.0335

PM7_Back_Donation_Energy_ev -0.942375

PM7_Electrophilicity_ev 2.1579947274174294

OPENEYE_Name (7~{R},9~{R})-7,9-dimethyl-8~{H}-purine-2,6-diol

SMILES c12c(nc(nc1O)O)N(CN2C)C

Canonical_SMILES Oc1nc2N(C)CN(c2c(n1)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/h12-13H

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;;;;;s2d4;d3s4;s1s5s6;s2s5s7;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s12;s13;/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;-.433,1.25,0;-1.7326,-2.5149,0;

Duplicates CHEMBL112004_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112004_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112004_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112004_t0.sdf

Formula	C₇H₁₀N₄O₂
MW	182.18
InChIKey	OSCRZLORGNTZPM-BAINRFMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.72
logP	-0.1387
PSA	72.72
MR	53.441
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.40038
PM7_Total_Energy_ev	-2328.58733
PM7_Electronic_Energy_ev	-13017.05148
PM7_Dipole_Debye	4.48169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.803
PM7_LUMO_Energy_ev	-0.264
PM7_COSMO_Area_square_ang	197.08
PM7_COSMO_Volue_cubic_ang	200.78
PM7_Electron_Affinity_ev	0.264
PM7_Ionization_Energy_ev	7.803
PM7_Energy_Gap_ev	7.539
PM7_Global_Hardness_ev	3.7695
PM7_Global_Softness_ev	0.26528717336516777
PM7_Chemical_Potential_ev	-4.0335
PM7_Electronigativity_ev	4.0335
PM7_Back_Donation_Energy_ev	-0.942375
PM7_Electrophilicity_ev	2.1579947274174294
OPENEYE_Name	(7~{R},9~{R})-7,9-dimethyl-8~{H}-purine-2,6-diol
SMILES	c12c(nc(nc1O)O)N(CN2C)C
Canonical_SMILES	Oc1nc2N(C)CN(c2c(n1)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/h12-13H
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;;;;;s2d4;d3s4;s1s5s6;s2s5s7;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s12;s13;/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;-.433,1.25,0;-1.7326,-2.5149,0;
Duplicates	CHEMBL112004_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112004_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112004_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112004_t0.sdf