CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101192 (1273)

Formula C₁₉H₁₄ClN₅O

MW 363.81

InChIKey SFLVJAUPYRUKNE-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 3.8584

PSA 72.7

MR 100.865

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.50667

PM7_Total_Energy_ev -4014.32383

PM7_Electronic_Energy_ev -31946.12504

PM7_Dipole_Debye 1.84865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.564

PM7_LUMO_Energy_ev -0.879

PM7_COSMO_Area_square_ang 335.02

PM7_COSMO_Volue_cubic_ang 412.28

PM7_Electron_Affinity_ev 0.879

PM7_Ionization_Energy_ev 9.564

PM7_Energy_Gap_ev 8.685

PM7_Global_Hardness_ev 4.3425

PM7_Global_Softness_ev 0.23028209556706966

PM7_Chemical_Potential_ev -5.2215

PM7_Electronigativity_ev 5.2215

PM7_Back_Donation_Energy_ev -1.085625

PM7_Electrophilicity_ev 3.139212694300518

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

SMILES c1ccnc(c1)NC(=O)Cn2c3c(cccn3)nc2c4ccc(cc4)Cl

Canonical_SMILES O=C(Cn1c(nc2c1nccc2)c1ccc(cc1)Cl)Nc1ccccn1

InChI 1/C19H14ClN5O/c20-14-8-6-13(7-9-14)18-23-15-4-3-11-22-19(15)25(18)12-17(26)24-16-5-1-2-10-21-16/h1-11H,12H2,(H,21,24,26)/f/h24H

InChI_3D 1S/C19H14ClN5O/c20-14-8-6-13(7-9-14)18-23-15-4-3-11-22-19(15)25(18)12-17(26)24-16-5-1-2-10-21-16/h1-11H,12H2,(H,21,24,26)

AuxInfo 1/1/N:1,2,3,6,9,4,5,7,8,11,10,19,12,14,13,16,18,17,15,26,21,20,22,24,23,25/E:(6,7)(8,9)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;s5;s1;s3;s2;s4d5;s6;s7d8;d13;d9;s12;;s18;d10s15;d11s16;s13d17;s15s17s19;s16s18;d18;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s24;/rC:5.8917,-5.5368,0;5.2269,-6.2838,0;;4.7832,.364,0;4.7834,-1.371,0;.868,.5079,0;5.7884,.364,0;5.7886,-1.371,0;5.5827,-4.5857,0;0,-1.0058,0;4.243,-6.0777,0;4.2858,-.5035,0;1.736,0,0;6.2962,-.5034,0;1.736,-1.0071,0;4.5988,-4.3796,0;3.2858,-.5036,0;3.3117,-3.2205,0;3.0028,-2.2695,0;.868,-1.5037,0;3.924,-5.1245,0;2.6938,.311,0;2.6938,-1.3184,0;4.2899,-3.4285,0;2.6426,-3.9637,0;7.2962,-.5034,0;6.3811,-5.6393,0;5.3835,-6.7587,0;-.4337,.2487,0;4.5326,.7966,0;4.5327,-1.8037,0;.868,1.0079,0;6.0371,.7978,0;6.0373,-1.8047,0;5.9167,-4.2137,0;-.4327,-1.2564,0;3.9107,-6.4512,0;2.5272,-2.424,0;3.4783,-2.115,0;4.6245,-3.0569,0;

Duplicates CHEMBL101192

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101192.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101192.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101192.sdf

Formula	C₁₉H₁₄ClN₅O
MW	363.81
InChIKey	SFLVJAUPYRUKNE-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	3.8584
PSA	72.7
MR	100.865
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.50667
PM7_Total_Energy_ev	-4014.32383
PM7_Electronic_Energy_ev	-31946.12504
PM7_Dipole_Debye	1.84865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.564
PM7_LUMO_Energy_ev	-0.879
PM7_COSMO_Area_square_ang	335.02
PM7_COSMO_Volue_cubic_ang	412.28
PM7_Electron_Affinity_ev	0.879
PM7_Ionization_Energy_ev	9.564
PM7_Energy_Gap_ev	8.685
PM7_Global_Hardness_ev	4.3425
PM7_Global_Softness_ev	0.23028209556706966
PM7_Chemical_Potential_ev	-5.2215
PM7_Electronigativity_ev	5.2215
PM7_Back_Donation_Energy_ev	-1.085625
PM7_Electrophilicity_ev	3.139212694300518
OPENEYE_Name	2-[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]-~{N}-(2-pyridyl)acetamide
SMILES	c1ccnc(c1)NC(=O)Cn2c3c(cccn3)nc2c4ccc(cc4)Cl
Canonical_SMILES	O=C(Cn1c(nc2c1nccc2)c1ccc(cc1)Cl)Nc1ccccn1
InChI	1/C19H14ClN5O/c20-14-8-6-13(7-9-14)18-23-15-4-3-11-22-19(15)25(18)12-17(26)24-16-5-1-2-10-21-16/h1-11H,12H2,(H,21,24,26)/f/h24H
InChI_3D	1S/C19H14ClN5O/c20-14-8-6-13(7-9-14)18-23-15-4-3-11-22-19(15)25(18)12-17(26)24-16-5-1-2-10-21-16/h1-11H,12H2,(H,21,24,26)
AuxInfo	1/1/N:1,2,3,6,9,4,5,7,8,11,10,19,12,14,13,16,18,17,15,26,21,20,22,24,23,25/E:(6,7)(8,9)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;s5;s1;s3;s2;s4d5;s6;s7d8;d13;d9;s12;;s18;d10s15;d11s16;s13d17;s15s17s19;s16s18;d18;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s24;/rC:5.8917,-5.5368,0;5.2269,-6.2838,0;;4.7832,.364,0;4.7834,-1.371,0;.868,.5079,0;5.7884,.364,0;5.7886,-1.371,0;5.5827,-4.5857,0;0,-1.0058,0;4.243,-6.0777,0;4.2858,-.5035,0;1.736,0,0;6.2962,-.5034,0;1.736,-1.0071,0;4.5988,-4.3796,0;3.2858,-.5036,0;3.3117,-3.2205,0;3.0028,-2.2695,0;.868,-1.5037,0;3.924,-5.1245,0;2.6938,.311,0;2.6938,-1.3184,0;4.2899,-3.4285,0;2.6426,-3.9637,0;7.2962,-.5034,0;6.3811,-5.6393,0;5.3835,-6.7587,0;-.4337,.2487,0;4.5326,.7966,0;4.5327,-1.8037,0;.868,1.0079,0;6.0371,.7978,0;6.0373,-1.8047,0;5.9167,-4.2137,0;-.4327,-1.2564,0;3.9107,-6.4512,0;2.5272,-2.424,0;3.4783,-2.115,0;4.6245,-3.0569,0;
Duplicates	CHEMBL101192
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101192.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101192.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101192.sdf