CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100398 (419)

Formula C₁₇H₁₇ClN₄O

MW 328.8

InChIKey GFRPMXDABJQFSQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 2.7637

PSA 51.02

MR 90.77

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.4042

PM7_Total_Energy_ev -3623.46312

PM7_Electronic_Energy_ev -28386.56076

PM7_Dipole_Debye 5.24454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.28

PM7_LUMO_Energy_ev -0.528

PM7_COSMO_Area_square_ang 315.97

PM7_COSMO_Volue_cubic_ang 390.93

PM7_Electron_Affinity_ev 0.528

PM7_Ionization_Energy_ev 9.28

PM7_Energy_Gap_ev 8.752

PM7_Global_Hardness_ev 4.376

PM7_Global_Softness_ev 0.22851919561243145

PM7_Chemical_Potential_ev -4.904

PM7_Electronigativity_ev 4.904

PM7_Back_Donation_Energy_ev -1.094

PM7_Electrophilicity_ev 2.747853747714808

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

SMILES c1cc2c(nc1)n(c(n2)Cc3ccc(cc3)Cl)CC(=O)N(C)C

Canonical_SMILES Clc1ccc(cc1)Cc1nc2c(n1CC(=O)N(C)C)nccc2

InChI 1/C17H17ClN4O/c1-21(2)16(23)11-22-15(10-12-5-7-13(18)8-6-12)20-14-4-3-9-19-17(14)22/h3-9H,10-11H2,1-2H3

InChI_3D 1S/C17H17ClN4O/c1-21(2)16(23)11-22-15(10-12-5-7-13(18)8-6-12)20-14-4-3-9-19-17(14)22/h3-9H,10-11H2,1-2H3

AuxInfo 1/0/N:14,15,1,4,2,3,5,6,7,16,17,8,10,9,12,13,11,23,18,19,21,20,22/E:(1,2)(5,6)(7,8)/rA:40nCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;s4;s5d6;d9;;;;;s8s12;s13;d7s11;s9d12;s11s12s17;s13s14s15;d13;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:;5.7832,.364,0;5.7834,-1.371,0;.868,.5079,0;6.7884,.3641,0;6.7886,-1.3709,0;0,-1.0058,0;5.2858,-.5035,0;1.736,0,0;7.2962,-.5034,0;1.736,-1.0071,0;3.2858,-.5036,0;3.3117,-3.2205,0;1.6644,-3.7557,0;2.9515,-4.9147,0;4.2858,-.5035,0;3.0028,-2.2695,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;2.6426,-3.9637,0;4.2899,-3.4285,0;8.2962,-.5033,0;-.4337,.2487,0;5.5326,.7967,0;5.5327,-1.8036,0;.868,1.0079,0;7.0371,.7979,0;7.0373,-1.8046,0;-.4327,-1.2564,0;1.7684,-3.2666,0;1.5605,-4.2448,0;1.1754,-3.6517,0;2.476,-5.0692,0;3.4271,-4.7602,0;3.106,-5.3903,0;4.2858,-1.0035,0;4.2858,-.0035,0;2.5272,-2.424,0;3.4783,-2.115,0;

Duplicates CHEMBL100398

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100398.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100398.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100398.sdf

Formula	C₁₇H₁₇ClN₄O
MW	328.8
InChIKey	GFRPMXDABJQFSQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	2.7637
PSA	51.02
MR	90.77
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.4042
PM7_Total_Energy_ev	-3623.46312
PM7_Electronic_Energy_ev	-28386.56076
PM7_Dipole_Debye	5.24454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.28
PM7_LUMO_Energy_ev	-0.528
PM7_COSMO_Area_square_ang	315.97
PM7_COSMO_Volue_cubic_ang	390.93
PM7_Electron_Affinity_ev	0.528
PM7_Ionization_Energy_ev	9.28
PM7_Energy_Gap_ev	8.752
PM7_Global_Hardness_ev	4.376
PM7_Global_Softness_ev	0.22851919561243145
PM7_Chemical_Potential_ev	-4.904
PM7_Electronigativity_ev	4.904
PM7_Back_Donation_Energy_ev	-1.094
PM7_Electrophilicity_ev	2.747853747714808
OPENEYE_Name	2-[2-[(4-chlorophenyl)methyl]imidazo[4,5-b]pyridin-3-yl]-~{N},~{N}-dimethyl-acetamide
SMILES	c1cc2c(nc1)n(c(n2)Cc3ccc(cc3)Cl)CC(=O)N(C)C
Canonical_SMILES	Clc1ccc(cc1)Cc1nc2c(n1CC(=O)N(C)C)nccc2
InChI	1/C17H17ClN4O/c1-21(2)16(23)11-22-15(10-12-5-7-13(18)8-6-12)20-14-4-3-9-19-17(14)22/h3-9H,10-11H2,1-2H3
InChI_3D	1S/C17H17ClN4O/c1-21(2)16(23)11-22-15(10-12-5-7-13(18)8-6-12)20-14-4-3-9-19-17(14)22/h3-9H,10-11H2,1-2H3
AuxInfo	1/0/N:14,15,1,4,2,3,5,6,7,16,17,8,10,9,12,13,11,23,18,19,21,20,22/E:(1,2)(5,6)(7,8)/rA:40nCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;s4;s5d6;d9;;;;;s8s12;s13;d7s11;s9d12;s11s12s17;s13s14s15;d13;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:;5.7832,.364,0;5.7834,-1.371,0;.868,.5079,0;6.7884,.3641,0;6.7886,-1.3709,0;0,-1.0058,0;5.2858,-.5035,0;1.736,0,0;7.2962,-.5034,0;1.736,-1.0071,0;3.2858,-.5036,0;3.3117,-3.2205,0;1.6644,-3.7557,0;2.9515,-4.9147,0;4.2858,-.5035,0;3.0028,-2.2695,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;2.6426,-3.9637,0;4.2899,-3.4285,0;8.2962,-.5033,0;-.4337,.2487,0;5.5326,.7967,0;5.5327,-1.8036,0;.868,1.0079,0;7.0371,.7979,0;7.0373,-1.8046,0;-.4327,-1.2564,0;1.7684,-3.2666,0;1.5605,-4.2448,0;1.1754,-3.6517,0;2.476,-5.0692,0;3.4271,-4.7602,0;3.106,-5.3903,0;4.2858,-1.0035,0;4.2858,-.0035,0;2.5272,-2.424,0;3.4783,-2.115,0;
Duplicates	CHEMBL100398
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100398.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100398.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100398.sdf