CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103810_t1 (3923)

Formula C₁₁H₈IN₅O

MW 353.12

InChIKey GFOFATATHOMCEM-PKGMMKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 2.0674

PSA 86.46

MR 76.7701

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.16159

PM7_Total_Energy_ev -2907.3738

PM7_Electronic_Energy_ev -17790.94327

PM7_Dipole_Debye 4.6306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.797

PM7_LUMO_Energy_ev -0.783

PM7_COSMO_Area_square_ang 272.63

PM7_COSMO_Volue_cubic_ang 288.64

PM7_Electron_Affinity_ev 0.783

PM7_Ionization_Energy_ev 8.797

PM7_Energy_Gap_ev 8.014

PM7_Global_Hardness_ev 4.007

PM7_Global_Softness_ev 0.2495632642874969

PM7_Chemical_Potential_ev -4.79

PM7_Electronigativity_ev 4.79

PM7_Back_Donation_Energy_ev -1.00175

PM7_Electrophilicity_ev 2.8630022460693785

OPENEYE_Name 2-(3-iodoanilino)-1,7-dihydropurin-6-one

SMILES c1cc(cc(c1)I)Nc2nc3c(c(=O)[nH]2)[nH]cn3

Canonical_SMILES Ic1cccc(c1)Nc1nc2nc[nH]c2c(=O)[nH]1

InChI 1/C11H8IN5O/c12-6-2-1-3-7(4-6)15-11-16-9-8(10(18)17-11)13-5-14-9/h1-5H,(H3,13,14,15,16,17,18)/f/h13,15,17H

InChI_3D 1S/C11H8IN5O/c12-6-2-1-3-7(4-6)15-11-16-9-8(10(18)17-11)13-5-14-9/h1-5H,(H3,13,14,15,16,17,18)

AuxInfo 1/1/N:1,3,2,4,7,6,5,8,10,9,11,18,12,13,16,14,15,17/F:m/rA:26nCCCCCCCCCCCNNNNNOIHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;d8;;s7s8;d7s10;s10d11;s9s11;s5s11;d9;s6;s1;s2;s3;s4;s7;s12;s15;s16;/rC:-2.5995,-4.5174,0;-2.5965,-3.5174,0;-1.729,-5.0201,0;-.8614,-3.5176,0;-1.7319,-3.0149,0;-.8555,-4.5227,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;-.868,-1.5137,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;.0105,-5.0227,0;-3.0329,-4.7668,0;-3.0295,-3.2674,0;-1.7305,-5.5201,0;-.4291,-3.2663,0;2.9178,-1.0115,0;1.9803,.2786,0;-1.3017,-.2592,0;-2.1667,-1.7655,0;

Duplicates CHEMBL103810_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103810_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103810_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103810_t1.sdf

Formula	C₁₁H₈IN₅O
MW	353.12
InChIKey	GFOFATATHOMCEM-PKGMMKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	2.0674
PSA	86.46
MR	76.7701
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.16159
PM7_Total_Energy_ev	-2907.3738
PM7_Electronic_Energy_ev	-17790.94327
PM7_Dipole_Debye	4.6306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.797
PM7_LUMO_Energy_ev	-0.783
PM7_COSMO_Area_square_ang	272.63
PM7_COSMO_Volue_cubic_ang	288.64
PM7_Electron_Affinity_ev	0.783
PM7_Ionization_Energy_ev	8.797
PM7_Energy_Gap_ev	8.014
PM7_Global_Hardness_ev	4.007
PM7_Global_Softness_ev	0.2495632642874969
PM7_Chemical_Potential_ev	-4.79
PM7_Electronigativity_ev	4.79
PM7_Back_Donation_Energy_ev	-1.00175
PM7_Electrophilicity_ev	2.8630022460693785
OPENEYE_Name	2-(3-iodoanilino)-1,7-dihydropurin-6-one
SMILES	c1cc(cc(c1)I)Nc2nc3c(c(=O)[nH]2)[nH]cn3
Canonical_SMILES	Ic1cccc(c1)Nc1nc2nc[nH]c2c(=O)[nH]1
InChI	1/C11H8IN5O/c12-6-2-1-3-7(4-6)15-11-16-9-8(10(18)17-11)13-5-14-9/h1-5H,(H3,13,14,15,16,17,18)/f/h13,15,17H
InChI_3D	1S/C11H8IN5O/c12-6-2-1-3-7(4-6)15-11-16-9-8(10(18)17-11)13-5-14-9/h1-5H,(H3,13,14,15,16,17,18)
AuxInfo	1/1/N:1,3,2,4,7,6,5,8,10,9,11,18,12,13,16,14,15,17/F:m/rA:26nCCCCCCCCCCCNNNNNOIHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;d8;;s7s8;d7s10;s10d11;s9s11;s5s11;d9;s6;s1;s2;s3;s4;s7;s12;s15;s16;/rC:-2.5995,-4.5174,0;-2.5965,-3.5174,0;-1.729,-5.0201,0;-.8614,-3.5176,0;-1.7319,-3.0149,0;-.8555,-4.5227,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;-.868,-1.5137,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;.0105,-5.0227,0;-3.0329,-4.7668,0;-3.0295,-3.2674,0;-1.7305,-5.5201,0;-.4291,-3.2663,0;2.9178,-1.0115,0;1.9803,.2786,0;-1.3017,-.2592,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL103810_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103810_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103810_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103810_t1.sdf