CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103717 (3830)

Formula C₁₆H₁₄Cl₂N₄O

MW 349.22

InChIKey JSJRYVSFHSXFMU-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 37.71446

PM7_Total_Energy_ev -3726.9526

PM7_Electronic_Energy_ev -27799.76158

PM7_Dipole_Debye 5.14162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.443

PM7_LUMO_Energy_ev -0.88

PM7_COSMO_Area_square_ang 335.21

PM7_COSMO_Volue_cubic_ang 386.36

PM7_Electron_Affinity_ev 0.88

PM7_Ionization_Energy_ev 9.443

PM7_Energy_Gap_ev 8.563

PM7_Global_Hardness_ev 4.2815

PM7_Global_Softness_ev 0.23356300362022656

PM7_Chemical_Potential_ev -5.1615

PM7_Electronigativity_ev 5.1615

PM7_Back_Donation_Energy_ev -1.070375

PM7_Electrophilicity_ev 3.1111855950017517

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

SMILES c1cc2c(nc1)n(c(n2)c3ccc(cc3Cl)Cl)CC(=O)N(C)C

Canonical_SMILES Clc1ccc(c(c1)Cl)c1nc2c(n1CC(=O)N(C)C)nccc2

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

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

AuxInfo 1/0/N:14,15,1,3,4,2,6,5,16,9,7,10,8,13,12,11,22,23,17,18,20,19,21/E:(1,2)/rA:37nCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s3;s4d5;s5d7;d8;s7;;;;s13;d6s11;s8d12;s11s12s16;s13s14s15;d13;s9;s10;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;4.7859,-1.3755,0;.868,.5079,0;5.7859,-1.3755,0;5.7909,.3596,0;0,-1.0058,0;4.2858,-.5035,0;1.736,0,0;6.2909,-.5124,0;4.7858,.3684,0;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;7.2909,-.5167,0;4.2883,1.2359,0;-.4337,.2487,0;4.5353,-1.8082,0;.868,1.0079,0;6.0347,-1.8092,0;6.0434,.7912,0;-.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 CHEMBL103717

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103717.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103717.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103717.sdf

Formula	C₁₆H₁₄Cl₂N₄O
MW	349.22
InChIKey	JSJRYVSFHSXFMU-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	37.71446
PM7_Total_Energy_ev	-3726.9526
PM7_Electronic_Energy_ev	-27799.76158
PM7_Dipole_Debye	5.14162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.443
PM7_LUMO_Energy_ev	-0.88
PM7_COSMO_Area_square_ang	335.21
PM7_COSMO_Volue_cubic_ang	386.36
PM7_Electron_Affinity_ev	0.88
PM7_Ionization_Energy_ev	9.443
PM7_Energy_Gap_ev	8.563
PM7_Global_Hardness_ev	4.2815
PM7_Global_Softness_ev	0.23356300362022656
PM7_Chemical_Potential_ev	-5.1615
PM7_Electronigativity_ev	5.1615
PM7_Back_Donation_Energy_ev	-1.070375
PM7_Electrophilicity_ev	3.1111855950017517
OPENEYE_Name	2-[2-(2,4-dichlorophenyl)imidazo[4,5-b]pyridin-3-yl]-~{N},~{N}-dimethyl-acetamide
SMILES	c1cc2c(nc1)n(c(n2)c3ccc(cc3Cl)Cl)CC(=O)N(C)C
Canonical_SMILES	Clc1ccc(c(c1)Cl)c1nc2c(n1CC(=O)N(C)C)nccc2
InChI	1/C16H14Cl2N4O/c1-21(2)14(23)9-22-15(11-6-5-10(17)8-12(11)18)20-13-4-3-7-19-16(13)22/h3-8H,9H2,1-2H3
InChI_3D	1S/C16H14Cl2N4O/c1-21(2)14(23)9-22-15(11-6-5-10(17)8-12(11)18)20-13-4-3-7-19-16(13)22/h3-8H,9H2,1-2H3
AuxInfo	1/0/N:14,15,1,3,4,2,6,5,16,9,7,10,8,13,12,11,22,23,17,18,20,19,21/E:(1,2)/rA:37nCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s3;s4d5;s5d7;d8;s7;;;;s13;d6s11;s8d12;s11s12s16;s13s14s15;d13;s9;s10;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;4.7859,-1.3755,0;.868,.5079,0;5.7859,-1.3755,0;5.7909,.3596,0;0,-1.0058,0;4.2858,-.5035,0;1.736,0,0;6.2909,-.5124,0;4.7858,.3684,0;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;7.2909,-.5167,0;4.2883,1.2359,0;-.4337,.2487,0;4.5353,-1.8082,0;.868,1.0079,0;6.0347,-1.8092,0;6.0434,.7912,0;-.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	CHEMBL103717
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103717.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103717.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103717.sdf