CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195130_p0 (2537804)

Formula C₂₁H₂₂F₃N₃O

MW 389.42

InChIKey RVPIRBSAJDVEMX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

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 4.29

logP 4.4722

PSA 29.77

MR 104.271

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.32754

PM7_Total_Energy_ev -5126.49383

PM7_Electronic_Energy_ev -37544.89023

PM7_Dipole_Debye 5.85349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.62

PM7_LUMO_Energy_ev -0.642

PM7_COSMO_Area_square_ang 399.83

PM7_COSMO_Volue_cubic_ang 455.56

PM7_Electron_Affinity_ev 0.642

PM7_Ionization_Energy_ev 8.62

PM7_Energy_Gap_ev 7.978

PM7_Global_Hardness_ev 3.989

PM7_Global_Softness_ev 0.25068939583855604

PM7_Chemical_Potential_ev -4.631

PM7_Electronigativity_ev 4.631

PM7_Back_Donation_Energy_ev -0.99725

PM7_Electrophilicity_ev 2.6881625720732014

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

SMILES c1cc(cc(c1)C(F)(F)F)COC2CCN(CC2)Cc3ncc4n3cccc4

Canonical_SMILES FC(c1cccc(c1)COC1CCN(CC1)Cc1ncc2n1cccc2)(F)F

InChI 1/C21H22F3N3O/c22-21(23,24)17-5-3-4-16(12-17)15-28-19-7-10-26(11-8-19)14-20-25-13-18-6-1-2-9-27(18)20/h1-6,9,12-13,19H,7-8,10-11,14-15H2

InChI_3D 1S/C21H22F3N3O/c22-21(23,24)17-5-3-4-16(12-17)15-28-19-7-10-26(11-8-19)14-20-25-13-18-6-1-2-9-27(18)20/h1-6,9,12-13,19H,7-8,10-11,14-15H2

AuxInfo 1/0/N:11,12,1,2,3,10,14,15,13,16,17,4,5,20,19,6,7,8,18,9,21,26,27,28,22,24,23,25/E:(7,8)(10,11)(22,23,24)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;;s8;d10;s11;d12;;;s14;s15;s14s15;s6;s9;s7;s5d9;s8s9s13;s16s17s20;s18s19;s21;s21;s21;s1;s2;s3;s4;s5;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;/rC:8.845,-7.1828,0;7.9952,-6.6557,0;8.8104,-8.1874,0;7.0764,-8.1276,0;2.6938,.311,0;7.1111,-7.123,0;7.9259,-8.6649,0;1.736,0,0;2.6938,-1.3184,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;2.9541,-4.9275,0;4.6042,-4.3914,0;2.6436,-3.9714,0;4.2937,-3.4354,0;3.9329,-5.1326,0;6.2635,-6.5922,0;3.0028,-2.2695,0;7.8914,-9.6643,0;3.2858,-.5036,0;1.736,-1.0071,0;3.3117,-3.2205,0;5.416,-6.0614,0;8.8908,-9.6988,0;6.892,-9.6298,0;7.857,-10.6637,0;9.2861,-6.9472,0;8.0124,-6.156,0;9.2353,-8.4509,0;6.6343,-8.3612,0;2.8483,.7865,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;2.9376,-5.4272,0;2.4591,-4.9975,0;5.046,-4.1571,0;4.9113,-4.786,0;2.2025,-4.207,0;2.3342,-3.5786,0;4.3131,-2.9357,0;4.7889,-3.3668,0;3.746,-5.5963,0;5.9982,-7.016,0;6.5289,-6.1685,0;3.4783,-2.115,0;2.5272,-2.424,0;

Duplicates CHEMBL5195130_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195130_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195130_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195130_p0.sdf

Formula	C₂₁H₂₂F₃N₃O
MW	389.42
InChIKey	RVPIRBSAJDVEMX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
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	4.29
logP	4.4722
PSA	29.77
MR	104.271
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.32754
PM7_Total_Energy_ev	-5126.49383
PM7_Electronic_Energy_ev	-37544.89023
PM7_Dipole_Debye	5.85349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.62
PM7_LUMO_Energy_ev	-0.642
PM7_COSMO_Area_square_ang	399.83
PM7_COSMO_Volue_cubic_ang	455.56
PM7_Electron_Affinity_ev	0.642
PM7_Ionization_Energy_ev	8.62
PM7_Energy_Gap_ev	7.978
PM7_Global_Hardness_ev	3.989
PM7_Global_Softness_ev	0.25068939583855604
PM7_Chemical_Potential_ev	-4.631
PM7_Electronigativity_ev	4.631
PM7_Back_Donation_Energy_ev	-0.99725
PM7_Electrophilicity_ev	2.6881625720732014
OPENEYE_Name	3-[[4-[[3-(trifluoromethyl)phenyl]methoxy]-1-piperidyl]methyl]imidazo[1,5-a]pyridine
SMILES	c1cc(cc(c1)C(F)(F)F)COC2CCN(CC2)Cc3ncc4n3cccc4
Canonical_SMILES	FC(c1cccc(c1)COC1CCN(CC1)Cc1ncc2n1cccc2)(F)F
InChI	1/C21H22F3N3O/c22-21(23,24)17-5-3-4-16(12-17)15-28-19-7-10-26(11-8-19)14-20-25-13-18-6-1-2-9-27(18)20/h1-6,9,12-13,19H,7-8,10-11,14-15H2
InChI_3D	1S/C21H22F3N3O/c22-21(23,24)17-5-3-4-16(12-17)15-28-19-7-10-26(11-8-19)14-20-25-13-18-6-1-2-9-27(18)20/h1-6,9,12-13,19H,7-8,10-11,14-15H2
AuxInfo	1/0/N:11,12,1,2,3,10,14,15,13,16,17,4,5,20,19,6,7,8,18,9,21,26,27,28,22,24,23,25/E:(7,8)(10,11)(22,23,24)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;;s8;d10;s11;d12;;;s14;s15;s14s15;s6;s9;s7;s5d9;s8s9s13;s16s17s20;s18s19;s21;s21;s21;s1;s2;s3;s4;s5;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;/rC:8.845,-7.1828,0;7.9952,-6.6557,0;8.8104,-8.1874,0;7.0764,-8.1276,0;2.6938,.311,0;7.1111,-7.123,0;7.9259,-8.6649,0;1.736,0,0;2.6938,-1.3184,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;2.9541,-4.9275,0;4.6042,-4.3914,0;2.6436,-3.9714,0;4.2937,-3.4354,0;3.9329,-5.1326,0;6.2635,-6.5922,0;3.0028,-2.2695,0;7.8914,-9.6643,0;3.2858,-.5036,0;1.736,-1.0071,0;3.3117,-3.2205,0;5.416,-6.0614,0;8.8908,-9.6988,0;6.892,-9.6298,0;7.857,-10.6637,0;9.2861,-6.9472,0;8.0124,-6.156,0;9.2353,-8.4509,0;6.6343,-8.3612,0;2.8483,.7865,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;2.9376,-5.4272,0;2.4591,-4.9975,0;5.046,-4.1571,0;4.9113,-4.786,0;2.2025,-4.207,0;2.3342,-3.5786,0;4.3131,-2.9357,0;4.7889,-3.3668,0;3.746,-5.5963,0;5.9982,-7.016,0;6.5289,-6.1685,0;3.4783,-2.115,0;2.5272,-2.424,0;
Duplicates	CHEMBL5195130_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195130_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195130_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195130_p0.sdf