CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190239_p0 (2532422)

Formula C₂₁H₂₃ClFN₃O

MW 387.89

InChIKey MYOVLIQCWOMBGM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 53

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 4.37

logP 4.5543

PSA 29.77

MR 109.203

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.53843

PM7_Total_Energy_ev -4475.16991

PM7_Electronic_Energy_ev -34407.02741

PM7_Dipole_Debye 5.75392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.436

PM7_LUMO_Energy_ev -0.462

PM7_COSMO_Area_square_ang 403.93

PM7_COSMO_Volue_cubic_ang 460.17

PM7_Electron_Affinity_ev 0.462

PM7_Ionization_Energy_ev 8.436

PM7_Energy_Gap_ev 7.974

PM7_Global_Hardness_ev 3.987

PM7_Global_Softness_ev 0.2508151492350138

PM7_Chemical_Potential_ev -4.449

PM7_Electronigativity_ev 4.449

PM7_Back_Donation_Energy_ev -0.99675

PM7_Electrophilicity_ev 2.482267494356659

OPENEYE_Name 1-[[4-[(4-chloro-3-fluoro-phenyl)methoxy]-1-piperidyl]methyl]-3-methyl-imidazo[1,5-a]pyridine

SMILES c1cc(c(cc1COC2CCN(CC2)Cc3c4ccccn4c(n3)C)F)Cl

Canonical_SMILES Clc1ccc(cc1F)COC1CCN(CC1)Cc1nc(n2c1cccc2)C

InChI 1/C21H23ClFN3O/c1-15-24-20(21-4-2-3-9-26(15)21)13-25-10-7-17(8-11-25)27-14-16-5-6-18(22)19(23)12-16/h2-6,9,12,17H,7-8,10-11,13-14H2,1H3

InChI_3D 1S/C21H23ClFN3O/c1-15-24-20(21-4-2-3-9-26(15)21)13-25-10-7-17(8-11-25)27-14-16-5-6-18(22)19(23)12-16/h2-6,9,12,17H,7-8,10-11,13-14H2,1H3

AuxInfo 1/0/N:19,11,12,10,1,2,14,15,13,16,17,3,21,20,9,4,18,6,5,8,7,27,26,22,24,23,25/E:(7,8)(10,11)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNOFClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;d7;;s7;d10;s11;d12;;;s14;s15;s14s15;s9;s4;s8;s8d9;s7s9s13;s16s17s21;s18s20;s5;s6;s1;s2;s3;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;/rC:1.5414,7.7407,0;1.1657,8.6731,0;3.1507,8.389,0;2.5319,7.6034,0;2.7751,9.3214,0;1.7807,9.4682,0;1.736,0,0;2.6938,.311,0;2.6938,-1.3184,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;4.6045,3.3838,0;2.9544,3.92,0;4.2938,2.4278,0;2.6438,2.964,0;3.9332,4.1251,0;3.0028,-2.2695,0;2.9056,6.6759,0;3.0028,1.262,0;3.2858,-.5036,0;1.736,-1.0071,0;3.3119,2.2131,0;3.2793,5.7483,0;3.3938,10.107,0;1.407,10.3957,0;1.2337,7.3466,0;.6705,8.7417,0;3.6456,8.3182,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;4.9116,3.7784,0;5.0462,3.1495,0;2.4594,3.9901,0;2.938,4.4198,0;4.7891,2.3592,0;4.3132,1.9282,0;2.3344,2.5713,0;2.2028,3.1997,0;4.357,4.3904,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;3.3694,6.8627,0;2.4418,6.489,0;2.5273,1.4166,0;3.4784,1.1075,0;

Duplicates CHEMBL5190239_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190239_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190239_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190239_p0.sdf

Formula	C₂₁H₂₃ClFN₃O
MW	387.89
InChIKey	MYOVLIQCWOMBGM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	53
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	4.37
logP	4.5543
PSA	29.77
MR	109.203
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.53843
PM7_Total_Energy_ev	-4475.16991
PM7_Electronic_Energy_ev	-34407.02741
PM7_Dipole_Debye	5.75392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.436
PM7_LUMO_Energy_ev	-0.462
PM7_COSMO_Area_square_ang	403.93
PM7_COSMO_Volue_cubic_ang	460.17
PM7_Electron_Affinity_ev	0.462
PM7_Ionization_Energy_ev	8.436
PM7_Energy_Gap_ev	7.974
PM7_Global_Hardness_ev	3.987
PM7_Global_Softness_ev	0.2508151492350138
PM7_Chemical_Potential_ev	-4.449
PM7_Electronigativity_ev	4.449
PM7_Back_Donation_Energy_ev	-0.99675
PM7_Electrophilicity_ev	2.482267494356659
OPENEYE_Name	1-[[4-[(4-chloro-3-fluoro-phenyl)methoxy]-1-piperidyl]methyl]-3-methyl-imidazo[1,5-a]pyridine
SMILES	c1cc(c(cc1COC2CCN(CC2)Cc3c4ccccn4c(n3)C)F)Cl
Canonical_SMILES	Clc1ccc(cc1F)COC1CCN(CC1)Cc1nc(n2c1cccc2)C
InChI	1/C21H23ClFN3O/c1-15-24-20(21-4-2-3-9-26(15)21)13-25-10-7-17(8-11-25)27-14-16-5-6-18(22)19(23)12-16/h2-6,9,12,17H,7-8,10-11,13-14H2,1H3
InChI_3D	1S/C21H23ClFN3O/c1-15-24-20(21-4-2-3-9-26(15)21)13-25-10-7-17(8-11-25)27-14-16-5-6-18(22)19(23)12-16/h2-6,9,12,17H,7-8,10-11,13-14H2,1H3
AuxInfo	1/0/N:19,11,12,10,1,2,14,15,13,16,17,3,21,20,9,4,18,6,5,8,7,27,26,22,24,23,25/E:(7,8)(10,11)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNOFClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;d7;;s7;d10;s11;d12;;;s14;s15;s14s15;s9;s4;s8;s8d9;s7s9s13;s16s17s21;s18s20;s5;s6;s1;s2;s3;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;/rC:1.5414,7.7407,0;1.1657,8.6731,0;3.1507,8.389,0;2.5319,7.6034,0;2.7751,9.3214,0;1.7807,9.4682,0;1.736,0,0;2.6938,.311,0;2.6938,-1.3184,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;4.6045,3.3838,0;2.9544,3.92,0;4.2938,2.4278,0;2.6438,2.964,0;3.9332,4.1251,0;3.0028,-2.2695,0;2.9056,6.6759,0;3.0028,1.262,0;3.2858,-.5036,0;1.736,-1.0071,0;3.3119,2.2131,0;3.2793,5.7483,0;3.3938,10.107,0;1.407,10.3957,0;1.2337,7.3466,0;.6705,8.7417,0;3.6456,8.3182,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;4.9116,3.7784,0;5.0462,3.1495,0;2.4594,3.9901,0;2.938,4.4198,0;4.7891,2.3592,0;4.3132,1.9282,0;2.3344,2.5713,0;2.2028,3.1997,0;4.357,4.3904,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;3.3694,6.8627,0;2.4418,6.489,0;2.5273,1.4166,0;3.4784,1.1075,0;
Duplicates	CHEMBL5190239_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190239_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190239_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190239_p0.sdf