CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100817 (863)

Formula C₁₆H₁₅ClN₄O

MW 314.77

InChIKey FTBQDRZSWZLPJS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 2.8399

PSA 51.02

MR 86.753

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.8682

PM7_Total_Energy_ev -3473.4396

PM7_Electronic_Energy_ev -25447.1766

PM7_Dipole_Debye 7.48846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.278

PM7_LUMO_Energy_ev -0.889

PM7_COSMO_Area_square_ang 320.37

PM7_COSMO_Volue_cubic_ang 364.31

PM7_Electron_Affinity_ev 0.889

PM7_Ionization_Energy_ev 9.278

PM7_Energy_Gap_ev 8.389

PM7_Global_Hardness_ev 4.1945

PM7_Global_Softness_ev 0.23840743831207534

PM7_Chemical_Potential_ev -5.0835

PM7_Electronigativity_ev 5.0835

PM7_Back_Donation_Energy_ev -1.048625

PM7_Electrophilicity_ev 3.080459202527119

OPENEYE_Name 2-[2-(4-chlorophenyl)imidazo[4,5-c]pyridin-3-yl]-~{N},~{N}-dimethyl-acetamide

SMILES c1cc(ccc1c2nc3ccncc3n2CC(=O)N(C)C)Cl

Canonical_SMILES Clc1ccc(cc1)c1nc2c(n1CC(=O)N(C)C)cncc2

InChI 1/C16H15ClN4O/c1-20(2)15(22)10-21-14-9-18-8-7-13(14)19-16(21)11-3-5-12(17)6-4-11/h3-9H,10H2,1-2H3

InChI_3D 1S/C16H15ClN4O/c1-20(2)15(22)10-21-14-9-18-8-7-13(14)19-16(21)11-3-5-12(17)6-4-11/h3-9H,10H2,1-2H3

AuxInfo 1/0/N:14,15,1,2,3,4,5,6,7,16,8,11,9,10,13,12,22,17,18,20,19,21/E:(1,2)(3,4)(5,6)/rA:37nCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s5;s7d9;s3d4;s8;;;;s13;s6d7;s9d12;s10s12s16;s13s14s15;d13;s11;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;.868,.5079,0;;.868,-1.5037,0;4.2858,-.5035,0;1.736,0,0;1.736,-1.0071,0;6.2962,-.5034,0;3.2858,-.5036,0;3.5435,-3.9338,0;4.8306,-5.0929,0;5.1908,-3.3987,0;3.2345,-2.9828,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;4.5216,-4.1418,0;2.8743,-4.677,0;7.2962,-.5034,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;4.355,-5.2474,0;5.3061,-4.9384,0;4.9851,-5.5684,0;5.5623,-3.7333,0;4.8192,-3.0641,0;5.5254,-3.0271,0;2.759,-3.1373,0;3.71,-2.8283,0;

Duplicates CHEMBL100817

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100817.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100817.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100817.sdf

Formula	C₁₆H₁₅ClN₄O
MW	314.77
InChIKey	FTBQDRZSWZLPJS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	2.8399
PSA	51.02
MR	86.753
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.8682
PM7_Total_Energy_ev	-3473.4396
PM7_Electronic_Energy_ev	-25447.1766
PM7_Dipole_Debye	7.48846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.278
PM7_LUMO_Energy_ev	-0.889
PM7_COSMO_Area_square_ang	320.37
PM7_COSMO_Volue_cubic_ang	364.31
PM7_Electron_Affinity_ev	0.889
PM7_Ionization_Energy_ev	9.278
PM7_Energy_Gap_ev	8.389
PM7_Global_Hardness_ev	4.1945
PM7_Global_Softness_ev	0.23840743831207534
PM7_Chemical_Potential_ev	-5.0835
PM7_Electronigativity_ev	5.0835
PM7_Back_Donation_Energy_ev	-1.048625
PM7_Electrophilicity_ev	3.080459202527119
OPENEYE_Name	2-[2-(4-chlorophenyl)imidazo[4,5-c]pyridin-3-yl]-~{N},~{N}-dimethyl-acetamide
SMILES	c1cc(ccc1c2nc3ccncc3n2CC(=O)N(C)C)Cl
Canonical_SMILES	Clc1ccc(cc1)c1nc2c(n1CC(=O)N(C)C)cncc2
InChI	1/C16H15ClN4O/c1-20(2)15(22)10-21-14-9-18-8-7-13(14)19-16(21)11-3-5-12(17)6-4-11/h3-9H,10H2,1-2H3
InChI_3D	1S/C16H15ClN4O/c1-20(2)15(22)10-21-14-9-18-8-7-13(14)19-16(21)11-3-5-12(17)6-4-11/h3-9H,10H2,1-2H3
AuxInfo	1/0/N:14,15,1,2,3,4,5,6,7,16,8,11,9,10,13,12,22,17,18,20,19,21/E:(1,2)(3,4)(5,6)/rA:37nCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s5;s7d9;s3d4;s8;;;;s13;s6d7;s9d12;s10s12s16;s13s14s15;d13;s11;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;.868,.5079,0;;.868,-1.5037,0;4.2858,-.5035,0;1.736,0,0;1.736,-1.0071,0;6.2962,-.5034,0;3.2858,-.5036,0;3.5435,-3.9338,0;4.8306,-5.0929,0;5.1908,-3.3987,0;3.2345,-2.9828,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;4.5216,-4.1418,0;2.8743,-4.677,0;7.2962,-.5034,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;4.355,-5.2474,0;5.3061,-4.9384,0;4.9851,-5.5684,0;5.5623,-3.7333,0;4.8192,-3.0641,0;5.5254,-3.0271,0;2.759,-3.1373,0;3.71,-2.8283,0;
Duplicates	CHEMBL100817
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100817.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100817.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100817.sdf