CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101915 (2062)

Formula C₁₂H₁₁ClN₆O₂

MW 306.71

InChIKey ZLNWLWXOZAQKAC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.18

logP 0.6347

PSA 100.73

MR 79.3234

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.07816

PM7_Total_Energy_ev -3595.37997

PM7_Electronic_Energy_ev -24281.08701

PM7_Dipole_Debye 4.51374

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.88

PM7_LUMO_Energy_ev -1.398

PM7_COSMO_Area_square_ang 296.29

PM7_COSMO_Volue_cubic_ang 321.86

PM7_Electron_Affinity_ev 1.398

PM7_Ionization_Energy_ev 8.88

PM7_Energy_Gap_ev 7.482

PM7_Global_Hardness_ev 3.741

PM7_Global_Softness_ev 0.2673082063619353

PM7_Chemical_Potential_ev -5.139

PM7_Electronigativity_ev 5.139

PM7_Back_Donation_Energy_ev -0.93525

PM7_Electrophilicity_ev 3.529714113873296

OPENEYE_Name 2-(2-amino-4-chloro-phenyl)-4,6-dimethyl-triazolo[4,5-d]pyrimidine-5,7-dione

SMILES c1cc(cc(c1n2nc3c(n2)n(c(=O)n(c3=O)C)C)N)Cl

Canonical_SMILES Clc1ccc(c(c1)N)n1nc2c(n1)c(=O)n(c(=O)n2C)C

InChI 1/C12H11ClN6O2/c1-17-10-9(11(20)18(2)12(17)21)15-19(16-10)8-4-3-6(13)5-7(8)14/h3-5H,14H2,1-2H3

InChI_3D 1S/C12H11ClN6O2/c1-17-10-9(11(20)18(2)12(17)21)15-19(16-10)8-4-3-6(13)5-7(8)14/h3-5H,14H2,1-2H3

AuxInfo 1/0/N:11,12,2,1,3,6,5,4,7,8,9,10,21,18,13,14,16,17,15,19,20/rA:32nCCCCCCCCCCCCNNNNNNOOClHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;s7;;;;d7;d8;s4s13s14;s8s10s11;s9s10s12;s5;d9;d10;s6;s1;s2;s3;s11;s11;s11;s12;s12;s12;s18;s18;/rC:3.9152,-.1439,0;4.9204,-.1439,0;4.9206,-1.8789,0;3.4178,-1.0114,0;3.9154,-1.8789,0;5.4282,-1.0113,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-.0006,-3.0116,0;-1.7355,-.0104,0;1.8258,-.1969,0;1.8258,-1.8263,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;3.4141,-2.7442,0;0,1,0;-1.7333,-2.0149,0;6.4282,-1.0113,0;3.6646,.2887,0;5.1691,.2899,0;5.1693,-2.3126,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;3.6635,-3.1776,0;2.9141,-2.7435,0;

Duplicates CHEMBL101915

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101915.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101915.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101915.sdf

Formula	C₁₂H₁₁ClN₆O₂
MW	306.71
InChIKey	ZLNWLWXOZAQKAC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.18
logP	0.6347
PSA	100.73
MR	79.3234
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.07816
PM7_Total_Energy_ev	-3595.37997
PM7_Electronic_Energy_ev	-24281.08701
PM7_Dipole_Debye	4.51374
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.88
PM7_LUMO_Energy_ev	-1.398
PM7_COSMO_Area_square_ang	296.29
PM7_COSMO_Volue_cubic_ang	321.86
PM7_Electron_Affinity_ev	1.398
PM7_Ionization_Energy_ev	8.88
PM7_Energy_Gap_ev	7.482
PM7_Global_Hardness_ev	3.741
PM7_Global_Softness_ev	0.2673082063619353
PM7_Chemical_Potential_ev	-5.139
PM7_Electronigativity_ev	5.139
PM7_Back_Donation_Energy_ev	-0.93525
PM7_Electrophilicity_ev	3.529714113873296
OPENEYE_Name	2-(2-amino-4-chloro-phenyl)-4,6-dimethyl-triazolo[4,5-d]pyrimidine-5,7-dione
SMILES	c1cc(cc(c1n2nc3c(n2)n(c(=O)n(c3=O)C)C)N)Cl
Canonical_SMILES	Clc1ccc(c(c1)N)n1nc2c(n1)c(=O)n(c(=O)n2C)C
InChI	1/C12H11ClN6O2/c1-17-10-9(11(20)18(2)12(17)21)15-19(16-10)8-4-3-6(13)5-7(8)14/h3-5H,14H2,1-2H3
InChI_3D	1S/C12H11ClN6O2/c1-17-10-9(11(20)18(2)12(17)21)15-19(16-10)8-4-3-6(13)5-7(8)14/h3-5H,14H2,1-2H3
AuxInfo	1/0/N:11,12,2,1,3,6,5,4,7,8,9,10,21,18,13,14,16,17,15,19,20/rA:32nCCCCCCCCCCCCNNNNNNOOClHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;s7;;;;d7;d8;s4s13s14;s8s10s11;s9s10s12;s5;d9;d10;s6;s1;s2;s3;s11;s11;s11;s12;s12;s12;s18;s18;/rC:3.9152,-.1439,0;4.9204,-.1439,0;4.9206,-1.8789,0;3.4178,-1.0114,0;3.9154,-1.8789,0;5.4282,-1.0113,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-.0006,-3.0116,0;-1.7355,-.0104,0;1.8258,-.1969,0;1.8258,-1.8263,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;3.4141,-2.7442,0;0,1,0;-1.7333,-2.0149,0;6.4282,-1.0113,0;3.6646,.2887,0;5.1691,.2899,0;5.1693,-2.3126,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;3.6635,-3.1776,0;2.9141,-2.7435,0;
Duplicates	CHEMBL101915
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101915.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101915.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101915.sdf