CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190239_p7 (2532423)

Formula C₂₁H₂₄ClFN₃O

MW 388.89

InChIKey MYOVLIQCWOMBGM-VAUWYSQGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 4.7685

PSA 30.97

MR 110.166

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.53365

PM7_Total_Energy_ev -4482.82157

PM7_Electronic_Energy_ev -34750.16955

PM7_Dipole_Debye 18.56732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.518

PM7_LUMO_Energy_ev -3.497

PM7_COSMO_Area_square_ang 409.34

PM7_COSMO_Volue_cubic_ang 460.46

PM7_Electron_Affinity_ev 3.497

PM7_Ionization_Energy_ev 11.518

PM7_Energy_Gap_ev 8.021

PM7_Global_Hardness_ev 4.0105

PM7_Global_Softness_ev 0.24934546814611644

PM7_Chemical_Potential_ev -7.5075

PM7_Electronigativity_ev 7.5075

PM7_Back_Donation_Energy_ev -1.002625

PM7_Electrophilicity_ev 7.026873987034036

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

SMILES c1cc(c(cc1COC2CC[NH+](CC2)Cc3c4ccccn4c(n3)C)F)Cl

Canonical_SMILES Clc1ccc(cc1F)CO[C@@H]1CC[N@H+](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/p+1/fC21H24ClFN3O/h25H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNN+OFClHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:5.751,8.2945,0;6.0645,9.2496,0;7.3995,7.7535,0;6.4201,7.5513,0;7.713,8.7086,0;7.0471,9.4615,0;1.736,0,0;2.6938,.311,0;2.6938,-1.3184,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;5.2865,2.9889,0;4.3701,4.4621,0;4.433,2.458,0;3.5165,3.9312,0;5.2507,3.9883,0;3.0028,-2.2695,0;6.1083,6.6012,0;3.0028,1.262,0;3.2858,-.5036,0;1.736,-1.0071,0;3.5437,2.9264,0;5.7965,5.651,0;8.6923,8.9107,0;7.3589,10.4116,0;5.2618,8.1913,0;5.7299,9.6212,0;7.7324,7.3804,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;5.7756,3.0928,0;5.4734,2.5251,0;4.0366,4.8347,0;4.6794,4.8549,0;4.7676,2.0864,0;4.1259,2.0634,0;3.0269,3.8301,0;3.3311,4.3955,0;5.7458,3.9182,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;6.5834,6.4453,0;5.6332,6.7571,0;2.5273,1.4166,0;3.4784,1.1075,0;3.0488,2.9979,0;

Duplicates CHEMBL5190239_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190239_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190239_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190239_p7.sdf

Formula	C₂₁H₂₄ClFN₃O
MW	388.89
InChIKey	MYOVLIQCWOMBGM-VAUWYSQGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	4.7685
PSA	30.97
MR	110.166
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.53365
PM7_Total_Energy_ev	-4482.82157
PM7_Electronic_Energy_ev	-34750.16955
PM7_Dipole_Debye	18.56732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.518
PM7_LUMO_Energy_ev	-3.497
PM7_COSMO_Area_square_ang	409.34
PM7_COSMO_Volue_cubic_ang	460.46
PM7_Electron_Affinity_ev	3.497
PM7_Ionization_Energy_ev	11.518
PM7_Energy_Gap_ev	8.021
PM7_Global_Hardness_ev	4.0105
PM7_Global_Softness_ev	0.24934546814611644
PM7_Chemical_Potential_ev	-7.5075
PM7_Electronigativity_ev	7.5075
PM7_Back_Donation_Energy_ev	-1.002625
PM7_Electrophilicity_ev	7.026873987034036
OPENEYE_Name	1-[[4-[(4-chloro-3-fluoro-phenyl)methoxy]piperidin-1-ium-1-yl]methyl]-3-methyl-imidazo[1,5-a]pyridine
SMILES	c1cc(c(cc1COC2CC[NH+](CC2)Cc3c4ccccn4c(n3)C)F)Cl
Canonical_SMILES	Clc1ccc(cc1F)CO[C@@H]1CC[N@H+](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/p+1/fC21H24ClFN3O/h25H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNN+OFClHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:5.751,8.2945,0;6.0645,9.2496,0;7.3995,7.7535,0;6.4201,7.5513,0;7.713,8.7086,0;7.0471,9.4615,0;1.736,0,0;2.6938,.311,0;2.6938,-1.3184,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;5.2865,2.9889,0;4.3701,4.4621,0;4.433,2.458,0;3.5165,3.9312,0;5.2507,3.9883,0;3.0028,-2.2695,0;6.1083,6.6012,0;3.0028,1.262,0;3.2858,-.5036,0;1.736,-1.0071,0;3.5437,2.9264,0;5.7965,5.651,0;8.6923,8.9107,0;7.3589,10.4116,0;5.2618,8.1913,0;5.7299,9.6212,0;7.7324,7.3804,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;5.7756,3.0928,0;5.4734,2.5251,0;4.0366,4.8347,0;4.6794,4.8549,0;4.7676,2.0864,0;4.1259,2.0634,0;3.0269,3.8301,0;3.3311,4.3955,0;5.7458,3.9182,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;6.5834,6.4453,0;5.6332,6.7571,0;2.5273,1.4166,0;3.4784,1.1075,0;3.0488,2.9979,0;
Duplicates	CHEMBL5190239_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190239_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190239_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190239_p7.sdf