CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199552_p0 (2542530)

Formula C₂₀H₂₂FN₃O

MW 339.41

InChIKey CSCQSUWEFAICMJ-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

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 3.2

logP 3.5925

PSA 29.77

MR 99.227

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.71496

PM7_Total_Energy_ev -4071.55049

PM7_Electronic_Energy_ev -30311.00203

PM7_Dipole_Debye 2.94187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.615

PM7_LUMO_Energy_ev -0.47

PM7_COSMO_Area_square_ang 367.81

PM7_COSMO_Volue_cubic_ang 417.52

PM7_Electron_Affinity_ev 0.47

PM7_Ionization_Energy_ev 8.615

PM7_Energy_Gap_ev 8.145

PM7_Global_Hardness_ev 4.0725

PM7_Global_Softness_ev 0.24554941682013506

PM7_Chemical_Potential_ev -4.5425

PM7_Electronigativity_ev 4.5425

PM7_Back_Donation_Energy_ev -1.018125

PM7_Electrophilicity_ev 2.533370933087784

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

SMILES c1cc(cc(c1)F)COC2CCN(CC2)Cc3c4ccccn4cn3

Canonical_SMILES Fc1cccc(c1)COC1CCN(CC1)Cc1ncn2c1cccc2

InChI 1/C20H22FN3O/c21-17-5-3-4-16(12-17)14-25-18-7-10-23(11-8-18)13-19-20-6-1-2-9-24(20)15-22-19/h1-6,9,12,15,18H,7-8,10-11,13-14H2

InChI_3D 1S/C20H22FN3O/c21-17-5-3-4-16(12-17)14-25-18-7-10-23(11-8-18)13-19-20-6-1-2-9-24(20)15-22-19/h1-6,9,12,15,18H,7-8,10-11,13-14H2

AuxInfo 1/0/N:11,12,1,2,3,10,14,15,13,16,17,4,20,19,5,6,7,18,9,8,25,21,23,22,24/E:(7,8)(10,11)/rA:47nCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;;d8;s8;d10;s11;d12;;;s14;s15;s14s15;s6;s9;d5s9;s5s8s13;s16s17s20;s18s19;s7;s1;s2;s3;s4;s5;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;/rC:1.1642,8.671,0;1.542,7.745,0;1.7828,9.4634,0;3.1504,8.3958,0;2.6938,-1.3184,0;2.5319,7.6034,0;2.779,9.3298,0;1.736,0,0;2.6938,.311,0;.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;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;3.3943,10.1181,0;.669,8.7396,0;1.2343,7.3509,0;1.5939,9.9263,0;3.6454,8.325,0;2.8483,-1.7939,0;.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;3.3694,6.8627,0;2.4418,6.489,0;2.5273,1.4166,0;3.4784,1.1075,0;

Duplicates CHEMBL5199552_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199552_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199552_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199552_p0.sdf

Formula	C₂₀H₂₂FN₃O
MW	339.41
InChIKey	CSCQSUWEFAICMJ-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
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	3.2
logP	3.5925
PSA	29.77
MR	99.227
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.71496
PM7_Total_Energy_ev	-4071.55049
PM7_Electronic_Energy_ev	-30311.00203
PM7_Dipole_Debye	2.94187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.615
PM7_LUMO_Energy_ev	-0.47
PM7_COSMO_Area_square_ang	367.81
PM7_COSMO_Volue_cubic_ang	417.52
PM7_Electron_Affinity_ev	0.47
PM7_Ionization_Energy_ev	8.615
PM7_Energy_Gap_ev	8.145
PM7_Global_Hardness_ev	4.0725
PM7_Global_Softness_ev	0.24554941682013506
PM7_Chemical_Potential_ev	-4.5425
PM7_Electronigativity_ev	4.5425
PM7_Back_Donation_Energy_ev	-1.018125
PM7_Electrophilicity_ev	2.533370933087784
OPENEYE_Name	1-[[4-[(3-fluorophenyl)methoxy]-1-piperidyl]methyl]imidazo[1,5-a]pyridine
SMILES	c1cc(cc(c1)F)COC2CCN(CC2)Cc3c4ccccn4cn3
Canonical_SMILES	Fc1cccc(c1)COC1CCN(CC1)Cc1ncn2c1cccc2
InChI	1/C20H22FN3O/c21-17-5-3-4-16(12-17)14-25-18-7-10-23(11-8-18)13-19-20-6-1-2-9-24(20)15-22-19/h1-6,9,12,15,18H,7-8,10-11,13-14H2
InChI_3D	1S/C20H22FN3O/c21-17-5-3-4-16(12-17)14-25-18-7-10-23(11-8-18)13-19-20-6-1-2-9-24(20)15-22-19/h1-6,9,12,15,18H,7-8,10-11,13-14H2
AuxInfo	1/0/N:11,12,1,2,3,10,14,15,13,16,17,4,20,19,5,6,7,18,9,8,25,21,23,22,24/E:(7,8)(10,11)/rA:47nCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;;d8;s8;d10;s11;d12;;;s14;s15;s14s15;s6;s9;d5s9;s5s8s13;s16s17s20;s18s19;s7;s1;s2;s3;s4;s5;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;/rC:1.1642,8.671,0;1.542,7.745,0;1.7828,9.4634,0;3.1504,8.3958,0;2.6938,-1.3184,0;2.5319,7.6034,0;2.779,9.3298,0;1.736,0,0;2.6938,.311,0;.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;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;3.3943,10.1181,0;.669,8.7396,0;1.2343,7.3509,0;1.5939,9.9263,0;3.6454,8.325,0;2.8483,-1.7939,0;.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;3.3694,6.8627,0;2.4418,6.489,0;2.5273,1.4166,0;3.4784,1.1075,0;
Duplicates	CHEMBL5199552_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199552_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199552_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199552_p0.sdf