CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103453_t1 (3553)

Formula C₁₆H₁₅ClN₄O₂

MW 330.77

InChIKey IJYBYRAICQVVJO-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 2.1332

PSA 70.99

MR 89.5787

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.09182

PM7_Total_Energy_ev -3768.9627

PM7_Electronic_Energy_ev -27699.40602

PM7_Dipole_Debye 8.37154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.817

PM7_LUMO_Energy_ev -0.803

PM7_COSMO_Area_square_ang 330.07

PM7_COSMO_Volue_cubic_ang 375.8

PM7_Electron_Affinity_ev 0.803

PM7_Ionization_Energy_ev 8.817

PM7_Energy_Gap_ev 8.014

PM7_Global_Hardness_ev 4.007

PM7_Global_Softness_ev 0.2495632642874969

PM7_Chemical_Potential_ev -4.81

PM7_Electronigativity_ev 4.81

PM7_Back_Donation_Energy_ev -1.00175

PM7_Electrophilicity_ev 2.8869603194409783

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

SMILES c1cc(ccc1c2nc3ccc(=O)[nH]c3n2CC(=O)N(C)C)Cl

Canonical_SMILES Clc1ccc(cc1)c1nc2c(n1CC(=O)N(C)C)[nH]c(=O)cc2

InChI 1/C16H15ClN4O2/c1-20(2)14(23)9-21-15(10-3-5-11(17)6-4-10)18-12-7-8-13(22)19-16(12)21/h3-8H,9H2,1-2H3,(H,19,22)/f/h19H

InChI_3D 1S/C16H15ClN4O2/c1-20(2)14(23)9-21-15(10-3-5-11(17)6-4-10)18-12-7-8-13(22)19-16(12)21/h3-8H,9H2,1-2H3,(H,19,22)

AuxInfo 1/1/N:14,15,1,2,4,5,3,6,16,7,9,8,11,13,12,10,23,17,18,20,19,22,21/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;s4d5;d8;s6;s7;;;;s13;s8d12;s10s11;s10s12s16;s13s14s15;d13;d11;s9;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s18;/rC:4.7832,1.3698,0;4.7834,-.3652,0;.868,-.4979,0;5.7884,1.3698,0;5.7886,-.3652,0;;4.2858,.5023,0;1.736,-.0013,0;6.2962,.5024,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5022,0;3.3119,3.2189,0;2.9518,4.9131,0;1.6646,3.7542,0;3.0028,2.2678,0;2.6938,-.3126,0;.868,1.5137,0;2.6938,1.3168,0;2.6428,3.9621,0;4.2901,3.4268,0;-.8675,1.5033,0;7.2962,.5024,0;4.5326,1.8024,0;4.5327,-.7979,0;.8677,-.9979,0;6.0371,1.8036,0;6.0373,-.7989,0;-.4327,-.2506,0;3.4274,4.7586,0;2.4763,5.0676,0;3.1064,5.3886,0;1.5607,4.2433,0;1.7686,3.2651,0;1.1756,3.6502,0;3.4784,2.1133,0;2.5273,2.4224,0;.868,2.0137,0;

Duplicates CHEMBL103453_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103453_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103453_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103453_t1.sdf

Formula	C₁₆H₁₅ClN₄O₂
MW	330.77
InChIKey	IJYBYRAICQVVJO-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	2.1332
PSA	70.99
MR	89.5787
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.09182
PM7_Total_Energy_ev	-3768.9627
PM7_Electronic_Energy_ev	-27699.40602
PM7_Dipole_Debye	8.37154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.817
PM7_LUMO_Energy_ev	-0.803
PM7_COSMO_Area_square_ang	330.07
PM7_COSMO_Volue_cubic_ang	375.8
PM7_Electron_Affinity_ev	0.803
PM7_Ionization_Energy_ev	8.817
PM7_Energy_Gap_ev	8.014
PM7_Global_Hardness_ev	4.007
PM7_Global_Softness_ev	0.2495632642874969
PM7_Chemical_Potential_ev	-4.81
PM7_Electronigativity_ev	4.81
PM7_Back_Donation_Energy_ev	-1.00175
PM7_Electrophilicity_ev	2.8869603194409783
OPENEYE_Name	2-[2-(4-chlorophenyl)-5-oxo-4~{H}-imidazo[4,5-b]pyridin-3-yl]-~{N},~{N}-dimethyl-acetamide
SMILES	c1cc(ccc1c2nc3ccc(=O)[nH]c3n2CC(=O)N(C)C)Cl
Canonical_SMILES	Clc1ccc(cc1)c1nc2c(n1CC(=O)N(C)C)[nH]c(=O)cc2
InChI	1/C16H15ClN4O2/c1-20(2)14(23)9-21-15(10-3-5-11(17)6-4-10)18-12-7-8-13(22)19-16(12)21/h3-8H,9H2,1-2H3,(H,19,22)/f/h19H
InChI_3D	1S/C16H15ClN4O2/c1-20(2)14(23)9-21-15(10-3-5-11(17)6-4-10)18-12-7-8-13(22)19-16(12)21/h3-8H,9H2,1-2H3,(H,19,22)
AuxInfo	1/1/N:14,15,1,2,4,5,3,6,16,7,9,8,11,13,12,10,23,17,18,20,19,22,21/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;s4d5;d8;s6;s7;;;;s13;s8d12;s10s11;s10s12s16;s13s14s15;d13;d11;s9;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s18;/rC:4.7832,1.3698,0;4.7834,-.3652,0;.868,-.4979,0;5.7884,1.3698,0;5.7886,-.3652,0;;4.2858,.5023,0;1.736,-.0013,0;6.2962,.5024,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5022,0;3.3119,3.2189,0;2.9518,4.9131,0;1.6646,3.7542,0;3.0028,2.2678,0;2.6938,-.3126,0;.868,1.5137,0;2.6938,1.3168,0;2.6428,3.9621,0;4.2901,3.4268,0;-.8675,1.5033,0;7.2962,.5024,0;4.5326,1.8024,0;4.5327,-.7979,0;.8677,-.9979,0;6.0371,1.8036,0;6.0373,-.7989,0;-.4327,-.2506,0;3.4274,4.7586,0;2.4763,5.0676,0;3.1064,5.3886,0;1.5607,4.2433,0;1.7686,3.2651,0;1.1756,3.6502,0;3.4784,2.1133,0;2.5273,2.4224,0;.868,2.0137,0;
Duplicates	CHEMBL103453_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103453_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103453_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103453_t1.sdf