CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100832 (876)

Formula C₁₆H₁₉ClN₆O₂

MW 362.82

InChIKey FDHCORIMUPQHSM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 3

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 2.96

logP 2.3807

PSA 100.73

MR 98.5514

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.53108

PM7_Total_Energy_ev -4195.27209

PM7_Electronic_Energy_ev -33183.79241

PM7_Dipole_Debye 4.49592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.821

PM7_LUMO_Energy_ev -1.333

PM7_COSMO_Area_square_ang 353.49

PM7_COSMO_Volue_cubic_ang 412.99

PM7_Electron_Affinity_ev 1.333

PM7_Ionization_Energy_ev 8.821

PM7_Energy_Gap_ev 7.488

PM7_Global_Hardness_ev 3.744

PM7_Global_Softness_ev 0.2670940170940171

PM7_Chemical_Potential_ev -5.077

PM7_Electronigativity_ev 5.077

PM7_Back_Donation_Energy_ev -0.936

PM7_Electrophilicity_ev 3.4422982104700854

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

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

Canonical_SMILES CCCn1c2nn(nc2c(=O)n(c1=O)CCC)c1ccc(cc1N)Cl

InChI 1/C16H19ClN6O2/c1-3-7-21-14-13(15(24)22(8-4-2)16(21)25)19-23(20-14)12-6-5-10(17)9-11(12)18/h5-6,9H,3-4,7-8,18H2,1-2H3

InChI_3D 1S/C16H19ClN6O2/c1-3-7-21-14-13(15(24)22(8-4-2)16(21)25)19-23(20-14)12-6-5-10(17)9-11(12)18/h5-6,9H,3-4,7-8,18H2,1-2H3

AuxInfo 1/0/N:11,12,13,14,2,1,15,16,3,6,5,4,7,8,9,10,25,22,17,18,20,21,19,23,24/rA:44nCCCCCCCCCCCCCCCCNNNNNNOOClHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;s7;;;;s11;s12;s13;s14;d7;d8;s4s17s18;s8s10s15;s9s10s16;s5;d9;d10;s6;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s22;s22;/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;-.0017,-5.0116,0;-3.4704,.9845,0;-.0011,-4.0116,0;-2.603,.4871,0;-.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;.4983,-5.0119,0;-.5017,-5.0113,0;-.002,-5.5116,0;-3.7192,.5508,0;-3.2217,1.4183,0;-3.9042,1.2333,0;-.5011,-4.0113,0;.4989,-4.0119,0;-2.8517,.0533,0;-2.3542,.9208,0;-.5006,-3.0113,0;.4994,-3.0119,0;-1.9842,-.4442,0;-1.4867,.4233,0;3.6635,-3.1776,0;2.9141,-2.7435,0;

Duplicates CHEMBL100832

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100832.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100832.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100832.sdf

Formula	C₁₆H₁₉ClN₆O₂
MW	362.82
InChIKey	FDHCORIMUPQHSM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	3
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	2.96
logP	2.3807
PSA	100.73
MR	98.5514
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.53108
PM7_Total_Energy_ev	-4195.27209
PM7_Electronic_Energy_ev	-33183.79241
PM7_Dipole_Debye	4.49592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.821
PM7_LUMO_Energy_ev	-1.333
PM7_COSMO_Area_square_ang	353.49
PM7_COSMO_Volue_cubic_ang	412.99
PM7_Electron_Affinity_ev	1.333
PM7_Ionization_Energy_ev	8.821
PM7_Energy_Gap_ev	7.488
PM7_Global_Hardness_ev	3.744
PM7_Global_Softness_ev	0.2670940170940171
PM7_Chemical_Potential_ev	-5.077
PM7_Electronigativity_ev	5.077
PM7_Back_Donation_Energy_ev	-0.936
PM7_Electrophilicity_ev	3.4422982104700854
OPENEYE_Name	2-(2-amino-4-chloro-phenyl)-4,6-dipropyl-triazolo[4,5-d]pyrimidine-5,7-dione
SMILES	c1cc(cc(c1n2nc3c(n2)n(c(=O)n(c3=O)CCC)CCC)N)Cl
Canonical_SMILES	CCCn1c2nn(nc2c(=O)n(c1=O)CCC)c1ccc(cc1N)Cl
InChI	1/C16H19ClN6O2/c1-3-7-21-14-13(15(24)22(8-4-2)16(21)25)19-23(20-14)12-6-5-10(17)9-11(12)18/h5-6,9H,3-4,7-8,18H2,1-2H3
InChI_3D	1S/C16H19ClN6O2/c1-3-7-21-14-13(15(24)22(8-4-2)16(21)25)19-23(20-14)12-6-5-10(17)9-11(12)18/h5-6,9H,3-4,7-8,18H2,1-2H3
AuxInfo	1/0/N:11,12,13,14,2,1,15,16,3,6,5,4,7,8,9,10,25,22,17,18,20,21,19,23,24/rA:44nCCCCCCCCCCCCCCCCNNNNNNOOClHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;s7;;;;s11;s12;s13;s14;d7;d8;s4s17s18;s8s10s15;s9s10s16;s5;d9;d10;s6;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s22;s22;/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;-.0017,-5.0116,0;-3.4704,.9845,0;-.0011,-4.0116,0;-2.603,.4871,0;-.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;.4983,-5.0119,0;-.5017,-5.0113,0;-.002,-5.5116,0;-3.7192,.5508,0;-3.2217,1.4183,0;-3.9042,1.2333,0;-.5011,-4.0113,0;.4989,-4.0119,0;-2.8517,.0533,0;-2.3542,.9208,0;-.5006,-3.0113,0;.4994,-3.0119,0;-1.9842,-.4442,0;-1.4867,.4233,0;3.6635,-3.1776,0;2.9141,-2.7435,0;
Duplicates	CHEMBL100832
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100832.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100832.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100832.sdf