CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101143_t1 (1222)

Formula C₁₁H₈ClN₅O

MW 261.67

InChIKey AUUBSEVTDIKILH-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 1.29

logP 2.1162

PSA 86.46

MR 69.0631

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.29949

PM7_Total_Energy_ev -2951.06573

PM7_Electronic_Energy_ev -17827.88753

PM7_Dipole_Debye 4.31099

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.991

PM7_LUMO_Energy_ev -0.841

PM7_COSMO_Area_square_ang 260.19

PM7_COSMO_Volue_cubic_ang 271.74

PM7_Electron_Affinity_ev 0.841

PM7_Ionization_Energy_ev 8.991

PM7_Energy_Gap_ev 8.15

PM7_Global_Hardness_ev 4.075

PM7_Global_Softness_ev 0.24539877300613497

PM7_Chemical_Potential_ev -4.916

PM7_Electronigativity_ev 4.916

PM7_Back_Donation_Energy_ev -1.01875

PM7_Electrophilicity_ev 2.965282944785276

OPENEYE_Name 2-(4-chloroanilino)-1,7-dihydropurin-6-one

SMILES c1cc(ccc1Nc2nc3c(c(=O)[nH]2)[nH]cn3)Cl

Canonical_SMILES Clc1ccc(cc1)Nc1nc2nc[nH]c2c(=O)[nH]1

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/h13,15,17H

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;;;s8;d8;;s7s8;d7s10;s10d11;s9s11;s5s11;d9;s6;s1;s2;s3;s4;s7;s12;s15;s16;/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;1.9803,.2786,0;-1.3017,-.2592,0;-2.1667,-1.7655,0;

Duplicates CHEMBL101143_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101143_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101143_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101143_t1.sdf

Formula	C₁₁H₈ClN₅O
MW	261.67
InChIKey	AUUBSEVTDIKILH-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	1.29
logP	2.1162
PSA	86.46
MR	69.0631
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.29949
PM7_Total_Energy_ev	-2951.06573
PM7_Electronic_Energy_ev	-17827.88753
PM7_Dipole_Debye	4.31099
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.991
PM7_LUMO_Energy_ev	-0.841
PM7_COSMO_Area_square_ang	260.19
PM7_COSMO_Volue_cubic_ang	271.74
PM7_Electron_Affinity_ev	0.841
PM7_Ionization_Energy_ev	8.991
PM7_Energy_Gap_ev	8.15
PM7_Global_Hardness_ev	4.075
PM7_Global_Softness_ev	0.24539877300613497
PM7_Chemical_Potential_ev	-4.916
PM7_Electronigativity_ev	4.916
PM7_Back_Donation_Energy_ev	-1.01875
PM7_Electrophilicity_ev	2.965282944785276
OPENEYE_Name	2-(4-chloroanilino)-1,7-dihydropurin-6-one
SMILES	c1cc(ccc1Nc2nc3c(c(=O)[nH]2)[nH]cn3)Cl
Canonical_SMILES	Clc1ccc(cc1)Nc1nc2nc[nH]c2c(=O)[nH]1
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/h13,15,17H
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;;;s8;d8;;s7s8;d7s10;s10d11;s9s11;s5s11;d9;s6;s1;s2;s3;s4;s7;s12;s15;s16;/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;1.9803,.2786,0;-1.3017,-.2592,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL101143_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101143_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101143_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101143_t1.sdf