CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101453 (1529)

Formula C₁₉H₁₄ClN₅O

MW 363.81

InChIKey XEAJJGCDJCGAPS-MPIMZMORNA-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 3.04

logP 3.8584

PSA 72.7

MR 100.865

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.84184

PM7_Total_Energy_ev -4014.19213

PM7_Electronic_Energy_ev -31816.26114

PM7_Dipole_Debye 5.41217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.496

PM7_LUMO_Energy_ev -0.949

PM7_COSMO_Area_square_ang 336.08

PM7_COSMO_Volue_cubic_ang 412.43

PM7_Electron_Affinity_ev 0.949

PM7_Ionization_Energy_ev 9.496

PM7_Energy_Gap_ev 8.547

PM7_Global_Hardness_ev 4.2735

PM7_Global_Softness_ev 0.234000234000234

PM7_Chemical_Potential_ev -5.2225

PM7_Electronigativity_ev 5.2225

PM7_Back_Donation_Energy_ev -1.068375

PM7_Electrophilicity_ev 3.1911204223704224

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

SMILES c1cc2c(nc1)n(c(n2)c3ccc(cc3)Cl)CC(=O)Nc4cccnc4

Canonical_SMILES O=C(Cn1c(nc2c1nccc2)c1ccc(cc1)Cl)Nc1cccnc1

InChI 1/C19H14ClN5O/c20-14-7-5-13(6-8-14)18-24-16-4-2-10-22-19(16)25(18)12-17(26)23-15-3-1-9-21-11-15/h1-11H,12H2,(H,23,26)/f/h23H

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

AuxInfo 1/1/N:2,1,6,5,3,4,7,8,9,10,11,19,12,15,14,13,18,17,16,26,20,21,24,22,23,25/E:(5,6)(7,8)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;s4;s2;s1;;s3d4;s5;s6d11;s7d8;d13;s12;;s18;d9s11;d10s16;s13d17;s16s17s19;s14s18;d18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s24;/rC:;5.8898,-5.5387,0;4.7832,.364,0;4.7834,-1.371,0;.868,.5079,0;5.5767,-4.589,0;5.7884,.364,0;5.7886,-1.371,0;5.2183,-6.2867,0;0,-1.0058,0;3.9273,-5.1275,0;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;4.2336,-6.0849,0;.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;-.4337,.2487,0;6.3792,-5.6413,0;4.5326,.7966,0;4.5327,-1.8037,0;.868,1.0079,0;5.9108,-4.2169,0;6.0371,.7978,0;6.0373,-1.8047,0;5.3748,-6.7615,0;-.4327,-1.2564,0;3.4384,-5.0228,0;2.5272,-2.424,0;3.4783,-2.115,0;4.6245,-3.0569,0;

Duplicates CHEMBL101453

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101453.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101453.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101453.sdf

Formula	C₁₉H₁₄ClN₅O
MW	363.81
InChIKey	XEAJJGCDJCGAPS-MPIMZMORNA-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	3.04
logP	3.8584
PSA	72.7
MR	100.865
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.84184
PM7_Total_Energy_ev	-4014.19213
PM7_Electronic_Energy_ev	-31816.26114
PM7_Dipole_Debye	5.41217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.496
PM7_LUMO_Energy_ev	-0.949
PM7_COSMO_Area_square_ang	336.08
PM7_COSMO_Volue_cubic_ang	412.43
PM7_Electron_Affinity_ev	0.949
PM7_Ionization_Energy_ev	9.496
PM7_Energy_Gap_ev	8.547
PM7_Global_Hardness_ev	4.2735
PM7_Global_Softness_ev	0.234000234000234
PM7_Chemical_Potential_ev	-5.2225
PM7_Electronigativity_ev	5.2225
PM7_Back_Donation_Energy_ev	-1.068375
PM7_Electrophilicity_ev	3.1911204223704224
OPENEYE_Name	2-[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]-~{N}-(3-pyridyl)acetamide
SMILES	c1cc2c(nc1)n(c(n2)c3ccc(cc3)Cl)CC(=O)Nc4cccnc4
Canonical_SMILES	O=C(Cn1c(nc2c1nccc2)c1ccc(cc1)Cl)Nc1cccnc1
InChI	1/C19H14ClN5O/c20-14-7-5-13(6-8-14)18-24-16-4-2-10-22-19(16)25(18)12-17(26)23-15-3-1-9-21-11-15/h1-11H,12H2,(H,23,26)/f/h23H
InChI_3D	1S/C19H14ClN5O/c20-14-7-5-13(6-8-14)18-24-16-4-2-10-22-19(16)25(18)12-17(26)23-15-3-1-9-21-11-15/h1-11H,12H2,(H,23,26)
AuxInfo	1/1/N:2,1,6,5,3,4,7,8,9,10,11,19,12,15,14,13,18,17,16,26,20,21,24,22,23,25/E:(5,6)(7,8)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;s4;s2;s1;;s3d4;s5;s6d11;s7d8;d13;s12;;s18;d9s11;d10s16;s13d17;s16s17s19;s14s18;d18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s24;/rC:;5.8898,-5.5387,0;4.7832,.364,0;4.7834,-1.371,0;.868,.5079,0;5.5767,-4.589,0;5.7884,.364,0;5.7886,-1.371,0;5.2183,-6.2867,0;0,-1.0058,0;3.9273,-5.1275,0;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;4.2336,-6.0849,0;.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;-.4337,.2487,0;6.3792,-5.6413,0;4.5326,.7966,0;4.5327,-1.8037,0;.868,1.0079,0;5.9108,-4.2169,0;6.0371,.7978,0;6.0373,-1.8047,0;5.3748,-6.7615,0;-.4327,-1.2564,0;3.4384,-5.0228,0;2.5272,-2.424,0;3.4783,-2.115,0;4.6245,-3.0569,0;
Duplicates	CHEMBL101453
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101453.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101453.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101453.sdf