CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101143_t0 (1221)

Formula C₁₁H₈ClN₅O

MW 261.67

InChIKey AUUBSEVTDIKILH-PEXXNLCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 2.5285

PSA 86.72

MR 68.2604

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.05933

PM7_Total_Energy_ev -2949.46739

PM7_Electronic_Energy_ev -17833.94596

PM7_Dipole_Debye 9.30775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.153

PM7_LUMO_Energy_ev -1.378

PM7_COSMO_Area_square_ang 261.33

PM7_COSMO_Volue_cubic_ang 272.8

PM7_Electron_Affinity_ev 1.378

PM7_Ionization_Energy_ev 9.153

PM7_Energy_Gap_ev 7.775

PM7_Global_Hardness_ev 3.8875

PM7_Global_Softness_ev 0.2572347266881029

PM7_Chemical_Potential_ev -5.2655

PM7_Electronigativity_ev 5.2655

PM7_Back_Donation_Energy_ev -0.971875

PM7_Electrophilicity_ev 3.565979453376206

OPENEYE_Name 2-(4-chloroanilino)-1~{H}-purin-6-ol

SMILES c1cc(ccc1Nc2nc-3ncnc3c([nH]2)O)Cl

Canonical_SMILES Clc1ccc(cc1)Nc1nc2ncnc2c([nH]1)O

InChI 1/C11H8ClN5O/c12-6-1-3-7(4-2-6)15-11-16-9-8(10(18)17-11)13-5-14-9/h1-5H,(H3,13,14,15,16,17,18)/f/h15,17-18H

InChI_3D 1S/C11H8ClN5O/c12-6-1-3-7(4-2-6)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:3,4,1,2,7,6,5,8,10,9,11,18,12,13,16,14,15,17/E:(1,2)(3,4)/F:m/E:m/rA:26nCCCCCCCCCCCNNNNNOClHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d8;s8;;d7s8;s7d10;s10d11;s9s11;s5s11;s9;s6;s1;s2;s3;s4;s7;s15;s16;s17;/rC:-2.5987,-3.5136,0;-.8637,-3.5112,0;-2.5973,-4.5188,0;-.8623,-4.5164,0;-1.7319,-3.0149,0;-1.7291,-5.0253,0;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;-1.7277,-6.0253,0;-3.0317,-3.2636,0;-.4314,-3.26,0;-3.0307,-4.7682,0;-.4282,-4.7645,0;2.9178,-1.0115,0;-1.3017,-.2592,0;-2.1667,-1.7655,0;-.433,1.25,0;

Duplicates CHEMBL101143_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101143_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101143_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101143_t0.sdf

Formula	C₁₁H₈ClN₅O
MW	261.67
InChIKey	AUUBSEVTDIKILH-PEXXNLCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	2.5285
PSA	86.72
MR	68.2604
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.05933
PM7_Total_Energy_ev	-2949.46739
PM7_Electronic_Energy_ev	-17833.94596
PM7_Dipole_Debye	9.30775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.153
PM7_LUMO_Energy_ev	-1.378
PM7_COSMO_Area_square_ang	261.33
PM7_COSMO_Volue_cubic_ang	272.8
PM7_Electron_Affinity_ev	1.378
PM7_Ionization_Energy_ev	9.153
PM7_Energy_Gap_ev	7.775
PM7_Global_Hardness_ev	3.8875
PM7_Global_Softness_ev	0.2572347266881029
PM7_Chemical_Potential_ev	-5.2655
PM7_Electronigativity_ev	5.2655
PM7_Back_Donation_Energy_ev	-0.971875
PM7_Electrophilicity_ev	3.565979453376206
OPENEYE_Name	2-(4-chloroanilino)-1~{H}-purin-6-ol
SMILES	c1cc(ccc1Nc2nc-3ncnc3c([nH]2)O)Cl
Canonical_SMILES	Clc1ccc(cc1)Nc1nc2ncnc2c([nH]1)O
InChI	1/C11H8ClN5O/c12-6-1-3-7(4-2-6)15-11-16-9-8(10(18)17-11)13-5-14-9/h1-5H,(H3,13,14,15,16,17,18)/f/h15,17-18H
InChI_3D	1S/C11H8ClN5O/c12-6-1-3-7(4-2-6)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:3,4,1,2,7,6,5,8,10,9,11,18,12,13,16,14,15,17/E:(1,2)(3,4)/F:m/E:m/rA:26nCCCCCCCCCCCNNNNNOClHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d8;s8;;d7s8;s7d10;s10d11;s9s11;s5s11;s9;s6;s1;s2;s3;s4;s7;s15;s16;s17;/rC:-2.5987,-3.5136,0;-.8637,-3.5112,0;-2.5973,-4.5188,0;-.8623,-4.5164,0;-1.7319,-3.0149,0;-1.7291,-5.0253,0;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;-1.7277,-6.0253,0;-3.0317,-3.2636,0;-.4314,-3.26,0;-3.0307,-4.7682,0;-.4282,-4.7645,0;2.9178,-1.0115,0;-1.3017,-.2592,0;-2.1667,-1.7655,0;-.433,1.25,0;
Duplicates	CHEMBL101143_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101143_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101143_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101143_t0.sdf