CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103244 (3343)

Formula C₁₆H₁₄Cl₂N₄O

MW 349.22

InChIKey FXBQPMGPFYGZSJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

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 3.42

logP 3.4933

PSA 51.02

MR 91.763

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.98794

PM7_Total_Energy_ev -3726.88447

PM7_Electronic_Energy_ev -27418.56114

PM7_Dipole_Debye 7.19868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.429

PM7_LUMO_Energy_ev -1.028

PM7_COSMO_Area_square_ang 343.03

PM7_COSMO_Volue_cubic_ang 384.63

PM7_Electron_Affinity_ev 1.028

PM7_Ionization_Energy_ev 9.429

PM7_Energy_Gap_ev 8.401

PM7_Global_Hardness_ev 4.2005

PM7_Global_Softness_ev 0.23806689679800025

PM7_Chemical_Potential_ev -5.2285

PM7_Electronigativity_ev 5.2285

PM7_Back_Donation_Energy_ev -1.050125

PM7_Electrophilicity_ev 3.254042643732889

OPENEYE_Name 2-[7-chloro-2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]-~{N},~{N}-dimethyl-acetamide

SMILES c1cc(ccc1c2nc3c(ccnc3n2CC(=O)N(C)C)Cl)Cl

Canonical_SMILES Clc1ccc(cc1)c1nc2c(n1CC(=O)N(C)C)nccc2Cl

InChI 1/C16H14Cl2N4O/c1-21(2)13(23)9-22-15(10-3-5-11(17)6-4-10)20-14-12(18)7-8-19-16(14)22/h3-8H,9H2,1-2H3

InChI_3D 1S/C16H14Cl2N4O/c1-21(2)13(23)9-22-15(10-3-5-11(17)6-4-10)20-14-12(18)7-8-19-16(14)22/h3-8H,9H2,1-2H3

AuxInfo 1/0/N:14,15,1,2,3,4,5,6,16,7,9,10,13,8,12,11,22,23,17,18,20,19,21/E:(1,2)(3,4)(5,6)/rA:37nCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;;s3d4;s5d8;s8;s7;;;;s13;s6d11;s8d12;s11s12s16;s13s14s15;d13;s9;s10;s1;s2;s3;s4;s5;s6;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;;0,-1.0058,0;4.2858,-.5035,0;1.736,0,0;6.2962,-.5034,0;.868,.5079,0;1.736,-1.0071,0;3.2858,-.5036,0;3.3117,-3.2205,0;1.6644,-3.7557,0;2.9515,-4.9147,0;3.0028,-2.2695,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;2.6426,-3.9637,0;4.2899,-3.4285,0;7.2962,-.5034,0;.868,1.5079,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;-.4327,-1.2564,0;1.7684,-3.2666,0;1.5605,-4.2448,0;1.1754,-3.6517,0;2.476,-5.0692,0;3.4271,-4.7602,0;3.106,-5.3903,0;2.5272,-2.424,0;3.4783,-2.115,0;

Duplicates CHEMBL103244

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103244.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103244.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103244.sdf

Formula	C₁₆H₁₄Cl₂N₄O
MW	349.22
InChIKey	FXBQPMGPFYGZSJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
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	3.42
logP	3.4933
PSA	51.02
MR	91.763
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.98794
PM7_Total_Energy_ev	-3726.88447
PM7_Electronic_Energy_ev	-27418.56114
PM7_Dipole_Debye	7.19868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.429
PM7_LUMO_Energy_ev	-1.028
PM7_COSMO_Area_square_ang	343.03
PM7_COSMO_Volue_cubic_ang	384.63
PM7_Electron_Affinity_ev	1.028
PM7_Ionization_Energy_ev	9.429
PM7_Energy_Gap_ev	8.401
PM7_Global_Hardness_ev	4.2005
PM7_Global_Softness_ev	0.23806689679800025
PM7_Chemical_Potential_ev	-5.2285
PM7_Electronigativity_ev	5.2285
PM7_Back_Donation_Energy_ev	-1.050125
PM7_Electrophilicity_ev	3.254042643732889
OPENEYE_Name	2-[7-chloro-2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]-~{N},~{N}-dimethyl-acetamide
SMILES	c1cc(ccc1c2nc3c(ccnc3n2CC(=O)N(C)C)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1)c1nc2c(n1CC(=O)N(C)C)nccc2Cl
InChI	1/C16H14Cl2N4O/c1-21(2)13(23)9-22-15(10-3-5-11(17)6-4-10)20-14-12(18)7-8-19-16(14)22/h3-8H,9H2,1-2H3
InChI_3D	1S/C16H14Cl2N4O/c1-21(2)13(23)9-22-15(10-3-5-11(17)6-4-10)20-14-12(18)7-8-19-16(14)22/h3-8H,9H2,1-2H3
AuxInfo	1/0/N:14,15,1,2,3,4,5,6,16,7,9,10,13,8,12,11,22,23,17,18,20,19,21/E:(1,2)(3,4)(5,6)/rA:37nCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;;s3d4;s5d8;s8;s7;;;;s13;s6d11;s8d12;s11s12s16;s13s14s15;d13;s9;s10;s1;s2;s3;s4;s5;s6;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;;0,-1.0058,0;4.2858,-.5035,0;1.736,0,0;6.2962,-.5034,0;.868,.5079,0;1.736,-1.0071,0;3.2858,-.5036,0;3.3117,-3.2205,0;1.6644,-3.7557,0;2.9515,-4.9147,0;3.0028,-2.2695,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;2.6426,-3.9637,0;4.2899,-3.4285,0;7.2962,-.5034,0;.868,1.5079,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;-.4327,-1.2564,0;1.7684,-3.2666,0;1.5605,-4.2448,0;1.1754,-3.6517,0;2.476,-5.0692,0;3.4271,-4.7602,0;3.106,-5.3903,0;2.5272,-2.424,0;3.4783,-2.115,0;
Duplicates	CHEMBL103244
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103244.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103244.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103244.sdf