CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103496 (3602)

Formula C₁₄H₁₁ClN₄O

MW 286.72

InChIKey JXIFANFUXJABMZ-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 2.9373

PSA 73.8

MR 76.9504

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.47972

PM7_Total_Energy_ev -3174.17776

PM7_Electronic_Energy_ev -21590.28447

PM7_Dipole_Debye 4.63931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.686

PM7_LUMO_Energy_ev -1.174

PM7_COSMO_Area_square_ang 283.09

PM7_COSMO_Volue_cubic_ang 314.88

PM7_Electron_Affinity_ev 1.174

PM7_Ionization_Energy_ev 9.686

PM7_Energy_Gap_ev 8.512

PM7_Global_Hardness_ev 4.256

PM7_Global_Softness_ev 0.2349624060150376

PM7_Chemical_Potential_ev -5.43

PM7_Electronigativity_ev 5.43

PM7_Back_Donation_Energy_ev -1.064

PM7_Electrophilicity_ev 3.463921522556391

OPENEYE_Name 2-[2-(3-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]acetamide

SMILES c1cc(cc(c1)Cl)c2nc3cccnc3n2CC(=O)N

Canonical_SMILES NC(=O)Cn1c(nc2c1nccc2)c1cccc(c1)Cl

InChI 1/C14H11ClN4O/c15-10-4-1-3-9(7-10)13-18-11-5-2-6-17-14(11)19(13)8-12(16)20/h1-7H,8H2,(H2,16,20)/f/h16H2

InChI_3D 1S/C14H11ClN4O/c15-10-4-1-3-9(7-10)13-18-11-5-2-6-17-14(11)19(13)8-12(16)20/h1-7H,8H2,(H2,16,20)

AuxInfo 1/1/N:1,2,3,5,4,7,6,14,8,10,9,13,12,11,20,18,15,16,17,19/F:m/rA:31nCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHH/rB:;d1;d2;s1;;s2;s3d6;s4;d5s6;d9;s8;;s13;d7s11;s9d12;s11s12s14;s13;d13;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s18;s18;/rC:5.787,.3662,0;;4.787,.3618,0;.868,.5079,0;6.291,-.5035,0;4.7897,-1.3733,0;0,-1.0058,0;4.2858,-.5035,0;1.736,0,0;5.7948,-1.3777,0;1.736,-1.0071,0;3.2858,-.5036,0;3.3117,-3.2205,0;3.0028,-2.2695,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;4.2899,-3.4285,0;2.6426,-3.9637,0;6.2962,-2.243,0;6.0358,.8,0;-.4337,.2487,0;4.5364,.7944,0;.868,1.0079,0;6.791,-.5013,0;4.5391,-1.806,0;-.4327,-1.2564,0;2.5272,-2.424,0;3.4783,-2.115,0;4.6245,-3.0569,0;4.4444,-3.904,0;

Duplicates CHEMBL103496

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103496.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103496.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103496.sdf

Formula	C₁₄H₁₁ClN₄O
MW	286.72
InChIKey	JXIFANFUXJABMZ-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	2.9373
PSA	73.8
MR	76.9504
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.47972
PM7_Total_Energy_ev	-3174.17776
PM7_Electronic_Energy_ev	-21590.28447
PM7_Dipole_Debye	4.63931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.686
PM7_LUMO_Energy_ev	-1.174
PM7_COSMO_Area_square_ang	283.09
PM7_COSMO_Volue_cubic_ang	314.88
PM7_Electron_Affinity_ev	1.174
PM7_Ionization_Energy_ev	9.686
PM7_Energy_Gap_ev	8.512
PM7_Global_Hardness_ev	4.256
PM7_Global_Softness_ev	0.2349624060150376
PM7_Chemical_Potential_ev	-5.43
PM7_Electronigativity_ev	5.43
PM7_Back_Donation_Energy_ev	-1.064
PM7_Electrophilicity_ev	3.463921522556391
OPENEYE_Name	2-[2-(3-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]acetamide
SMILES	c1cc(cc(c1)Cl)c2nc3cccnc3n2CC(=O)N
Canonical_SMILES	NC(=O)Cn1c(nc2c1nccc2)c1cccc(c1)Cl
InChI	1/C14H11ClN4O/c15-10-4-1-3-9(7-10)13-18-11-5-2-6-17-14(11)19(13)8-12(16)20/h1-7H,8H2,(H2,16,20)/f/h16H2
InChI_3D	1S/C14H11ClN4O/c15-10-4-1-3-9(7-10)13-18-11-5-2-6-17-14(11)19(13)8-12(16)20/h1-7H,8H2,(H2,16,20)
AuxInfo	1/1/N:1,2,3,5,4,7,6,14,8,10,9,13,12,11,20,18,15,16,17,19/F:m/rA:31nCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHH/rB:;d1;d2;s1;;s2;s3d6;s4;d5s6;d9;s8;;s13;d7s11;s9d12;s11s12s14;s13;d13;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s18;s18;/rC:5.787,.3662,0;;4.787,.3618,0;.868,.5079,0;6.291,-.5035,0;4.7897,-1.3733,0;0,-1.0058,0;4.2858,-.5035,0;1.736,0,0;5.7948,-1.3777,0;1.736,-1.0071,0;3.2858,-.5036,0;3.3117,-3.2205,0;3.0028,-2.2695,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;4.2899,-3.4285,0;2.6426,-3.9637,0;6.2962,-2.243,0;6.0358,.8,0;-.4337,.2487,0;4.5364,.7944,0;.868,1.0079,0;6.791,-.5013,0;4.5391,-1.806,0;-.4327,-1.2564,0;2.5272,-2.424,0;3.4783,-2.115,0;4.6245,-3.0569,0;4.4444,-3.904,0;
Duplicates	CHEMBL103496
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103496.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103496.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103496.sdf