CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103351 (3457)

Formula C₂₀H₁₅ClN₄O

MW 362.82

InChIKey GKVBIUFQTYOHPJ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 4.4634

PSA 59.81

MR 103.07

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.60081

PM7_Total_Energy_ev -3964.5288

PM7_Electronic_Energy_ev -31676.90788

PM7_Dipole_Debye 3.07152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.128

PM7_LUMO_Energy_ev -0.876

PM7_COSMO_Area_square_ang 341.06

PM7_COSMO_Volue_cubic_ang 418.64

PM7_Electron_Affinity_ev 0.876

PM7_Ionization_Energy_ev 9.128

PM7_Energy_Gap_ev 8.252

PM7_Global_Hardness_ev 4.126

PM7_Global_Softness_ev 0.2423654871546292

PM7_Chemical_Potential_ev -5.002

PM7_Electronigativity_ev 5.002

PM7_Back_Donation_Energy_ev -1.0315

PM7_Electrophilicity_ev 3.031992729035385

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

SMILES c1ccc(cc1)NC(=O)Cn2c3c(cccn3)nc2c4ccc(cc4)Cl

Canonical_SMILES O=C(Cn1c(nc2c1nccc2)c1ccc(cc1)Cl)Nc1ccccc1

InChI 1/C20H15ClN4O/c21-15-10-8-14(9-11-15)19-24-17-7-4-12-22-20(17)25(19)13-18(26)23-16-5-2-1-3-6-16/h1-12H,13H2,(H,23,26)/f/h23H

InChI_3D 1S/C20H15ClN4O/c21-15-10-8-14(9-11-15)19-24-17-7-4-12-22-20(17)25(19)13-18(26)23-16-5-2-1-3-6-16/h1-12H,13H2,(H,23,26)

AuxInfo 1/1/N:1,2,3,4,8,9,7,5,6,10,11,12,20,13,16,15,14,19,18,17,26,21,24,22,23,25/E:(2,3)(5,6)(8,9)(10,11)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s2;d3;d5;s6;s4;s5d6;s7;d8s9;s10d11;d14;s13;;s19;d12s17;s14d18;s17s18s20;s15s19;d19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s24;/rC:5.22,-6.2916,0;4.2412,-6.0865,0;5.8913,-5.5504,0;;4.7832,.364,0;4.7834,-1.371,0;.868,.5079,0;3.9307,-5.1305,0;5.5808,-4.5944,0;5.7884,.364,0;5.7886,-1.371,0;0,-1.0058,0;4.2858,-.5035,0;1.736,0,0;4.5988,-4.3796,0;6.2962,-.5034,0;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;7.2962,-.5034,0;5.3745,-6.7671,0;3.9072,-6.4585,0;6.3803,-5.6551,0;-.4337,.2487,0;4.5326,.7966,0;4.5327,-1.8037,0;.868,1.0079,0;3.4413,-5.0279,0;5.9164,-4.2238,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4327,-1.2564,0;2.5272,-2.424,0;3.4783,-2.115,0;4.6245,-3.0569,0;

Duplicates CHEMBL103351

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103351.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103351.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103351.sdf

Formula	C₂₀H₁₅ClN₄O
MW	362.82
InChIKey	GKVBIUFQTYOHPJ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	4.4634
PSA	59.81
MR	103.07
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.60081
PM7_Total_Energy_ev	-3964.5288
PM7_Electronic_Energy_ev	-31676.90788
PM7_Dipole_Debye	3.07152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.128
PM7_LUMO_Energy_ev	-0.876
PM7_COSMO_Area_square_ang	341.06
PM7_COSMO_Volue_cubic_ang	418.64
PM7_Electron_Affinity_ev	0.876
PM7_Ionization_Energy_ev	9.128
PM7_Energy_Gap_ev	8.252
PM7_Global_Hardness_ev	4.126
PM7_Global_Softness_ev	0.2423654871546292
PM7_Chemical_Potential_ev	-5.002
PM7_Electronigativity_ev	5.002
PM7_Back_Donation_Energy_ev	-1.0315
PM7_Electrophilicity_ev	3.031992729035385
OPENEYE_Name	2-[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]-~{N}-phenyl-acetamide
SMILES	c1ccc(cc1)NC(=O)Cn2c3c(cccn3)nc2c4ccc(cc4)Cl
Canonical_SMILES	O=C(Cn1c(nc2c1nccc2)c1ccc(cc1)Cl)Nc1ccccc1
InChI	1/C20H15ClN4O/c21-15-10-8-14(9-11-15)19-24-17-7-4-12-22-20(17)25(19)13-18(26)23-16-5-2-1-3-6-16/h1-12H,13H2,(H,23,26)/f/h23H
InChI_3D	1S/C20H15ClN4O/c21-15-10-8-14(9-11-15)19-24-17-7-4-12-22-20(17)25(19)13-18(26)23-16-5-2-1-3-6-16/h1-12H,13H2,(H,23,26)
AuxInfo	1/1/N:1,2,3,4,8,9,7,5,6,10,11,12,20,13,16,15,14,19,18,17,26,21,24,22,23,25/E:(2,3)(5,6)(8,9)(10,11)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s2;d3;d5;s6;s4;s5d6;s7;d8s9;s10d11;d14;s13;;s19;d12s17;s14d18;s17s18s20;s15s19;d19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s24;/rC:5.22,-6.2916,0;4.2412,-6.0865,0;5.8913,-5.5504,0;;4.7832,.364,0;4.7834,-1.371,0;.868,.5079,0;3.9307,-5.1305,0;5.5808,-4.5944,0;5.7884,.364,0;5.7886,-1.371,0;0,-1.0058,0;4.2858,-.5035,0;1.736,0,0;4.5988,-4.3796,0;6.2962,-.5034,0;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;7.2962,-.5034,0;5.3745,-6.7671,0;3.9072,-6.4585,0;6.3803,-5.6551,0;-.4337,.2487,0;4.5326,.7966,0;4.5327,-1.8037,0;.868,1.0079,0;3.4413,-5.0279,0;5.9164,-4.2238,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4327,-1.2564,0;2.5272,-2.424,0;3.4783,-2.115,0;4.6245,-3.0569,0;
Duplicates	CHEMBL103351
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103351.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103351.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103351.sdf