CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196102_p0 (2538857)

Formula C₂₀H₂₁ClFN₃O

MW 373.86

InChIKey DEGAULWTOQJMMN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.81

logP 4.2459

PSA 29.77

MR 104.237

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.84357

PM7_Total_Energy_ev -4324.88091

PM7_Electronic_Energy_ev -31738.72746

PM7_Dipole_Debye 7.42543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.735

PM7_LUMO_Energy_ev -0.599

PM7_COSMO_Area_square_ang 393.8

PM7_COSMO_Volue_cubic_ang 434.46

PM7_Electron_Affinity_ev 0.599

PM7_Ionization_Energy_ev 8.735

PM7_Energy_Gap_ev 8.136

PM7_Global_Hardness_ev 4.068

PM7_Global_Softness_ev 0.24582104228121926

PM7_Chemical_Potential_ev -4.667

PM7_Electronigativity_ev 4.667

PM7_Back_Donation_Energy_ev -1.017

PM7_Electrophilicity_ev 2.677100417895772

OPENEYE_Name 2-[[4-[(4-chloro-3-fluoro-phenyl)methoxy]-1-piperidyl]methyl]imidazo[1,2-a]pyridine

SMILES c1cc(c(cc1COC2CCN(CC2)Cc3cn4c(n3)cccc4)F)Cl

Canonical_SMILES Fc1cc(COC2CCN(CC2)Cc2nc3n(c2)cccc3)ccc1Cl

InChI 1/C20H21ClFN3O/c21-18-5-4-15(11-19(18)22)14-26-17-6-9-24(10-7-17)12-16-13-25-8-2-1-3-20(25)23-16/h1-5,8,11,13,17H,6-7,9-10,12,14H2

InChI_3D 1S/C20H21ClFN3O/c21-18-5-4-15(11-19(18)22)14-26-17-6-9-24(10-7-17)12-16-13-25-8-2-1-3-20(25)23-16/h1-5,8,11,13,17H,6-7,9-10,12,14H2

AuxInfo 1/0/N:11,12,10,1,2,14,15,13,16,17,3,20,4,19,5,8,18,7,6,9,26,25,21,23,22,24/E:(6,7)(9,10)/rA:47nCCCCCCCCCCCCCCCCCCCCNNNOFClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s3;s2d6;d4;;s9;d10;s11;d12;;;s14;s15;s14s15;s5;s8;s8d9;s4s9s13;s16s17s20;s18s19;s6;s7;s1;s2;s3;s4;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;/rC:9.9954,3.8948,0;10.7661,4.5402,0;11.1095,2.5647,0;2.6938,1.3168,0;10.1711,2.9103,0;11.8801,3.2101,0;11.7123,4.2011,0;3.2858,.5022,0;1.736,-.0013,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;6.7987,-.3651,0;6.7986,1.3699,0;5.7936,-.3652,0;5.7934,1.3698,0;7.2962,.5024,0;9.4044,2.2682,0;4.2858,.5023,0;2.6938,-.3126,0;1.736,1.0058,0;5.2858,.5023,0;8.6378,1.6261,0;12.8184,2.8644,0;12.4789,4.8432,0;9.5255,4.0655,0;10.6782,5.0324,0;11.1951,2.0721,0;2.8483,1.7923,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;7.2689,-.5352,0;6.7124,-.8576,0;6.7123,1.8624,0;7.2688,1.54,0;5.8814,-.8574,0;5.3244,-.538,0;5.3243,1.5427,0;5.8812,1.8621,0;7.6796,.1814,0;9.7255,1.8849,0;9.0834,2.6515,0;4.2858,1.0023,0;4.2858,.0023,0;

Duplicates CHEMBL5196102_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196102_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196102_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196102_p0.sdf

Formula	C₂₀H₂₁ClFN₃O
MW	373.86
InChIKey	DEGAULWTOQJMMN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.81
logP	4.2459
PSA	29.77
MR	104.237
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.84357
PM7_Total_Energy_ev	-4324.88091
PM7_Electronic_Energy_ev	-31738.72746
PM7_Dipole_Debye	7.42543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.735
PM7_LUMO_Energy_ev	-0.599
PM7_COSMO_Area_square_ang	393.8
PM7_COSMO_Volue_cubic_ang	434.46
PM7_Electron_Affinity_ev	0.599
PM7_Ionization_Energy_ev	8.735
PM7_Energy_Gap_ev	8.136
PM7_Global_Hardness_ev	4.068
PM7_Global_Softness_ev	0.24582104228121926
PM7_Chemical_Potential_ev	-4.667
PM7_Electronigativity_ev	4.667
PM7_Back_Donation_Energy_ev	-1.017
PM7_Electrophilicity_ev	2.677100417895772
OPENEYE_Name	2-[[4-[(4-chloro-3-fluoro-phenyl)methoxy]-1-piperidyl]methyl]imidazo[1,2-a]pyridine
SMILES	c1cc(c(cc1COC2CCN(CC2)Cc3cn4c(n3)cccc4)F)Cl
Canonical_SMILES	Fc1cc(COC2CCN(CC2)Cc2nc3n(c2)cccc3)ccc1Cl
InChI	1/C20H21ClFN3O/c21-18-5-4-15(11-19(18)22)14-26-17-6-9-24(10-7-17)12-16-13-25-8-2-1-3-20(25)23-16/h1-5,8,11,13,17H,6-7,9-10,12,14H2
InChI_3D	1S/C20H21ClFN3O/c21-18-5-4-15(11-19(18)22)14-26-17-6-9-24(10-7-17)12-16-13-25-8-2-1-3-20(25)23-16/h1-5,8,11,13,17H,6-7,9-10,12,14H2
AuxInfo	1/0/N:11,12,10,1,2,14,15,13,16,17,3,20,4,19,5,8,18,7,6,9,26,25,21,23,22,24/E:(6,7)(9,10)/rA:47nCCCCCCCCCCCCCCCCCCCCNNNOFClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s3;s2d6;d4;;s9;d10;s11;d12;;;s14;s15;s14s15;s5;s8;s8d9;s4s9s13;s16s17s20;s18s19;s6;s7;s1;s2;s3;s4;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;/rC:9.9954,3.8948,0;10.7661,4.5402,0;11.1095,2.5647,0;2.6938,1.3168,0;10.1711,2.9103,0;11.8801,3.2101,0;11.7123,4.2011,0;3.2858,.5022,0;1.736,-.0013,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;6.7987,-.3651,0;6.7986,1.3699,0;5.7936,-.3652,0;5.7934,1.3698,0;7.2962,.5024,0;9.4044,2.2682,0;4.2858,.5023,0;2.6938,-.3126,0;1.736,1.0058,0;5.2858,.5023,0;8.6378,1.6261,0;12.8184,2.8644,0;12.4789,4.8432,0;9.5255,4.0655,0;10.6782,5.0324,0;11.1951,2.0721,0;2.8483,1.7923,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;7.2689,-.5352,0;6.7124,-.8576,0;6.7123,1.8624,0;7.2688,1.54,0;5.8814,-.8574,0;5.3244,-.538,0;5.3243,1.5427,0;5.8812,1.8621,0;7.6796,.1814,0;9.7255,1.8849,0;9.0834,2.6515,0;4.2858,1.0023,0;4.2858,.0023,0;
Duplicates	CHEMBL5196102_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196102_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196102_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196102_p0.sdf