CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195130_p7 (2537805)

Formula C₂₁H₂₃F₃N₃O

MW 390.43

InChIKey RVPIRBSAJDVEMX-QPCUYCQWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 28

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 4.29

logP 4.6864

PSA 30.97

MR 105.234

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.68619

PM7_Total_Energy_ev -5133.77958

PM7_Electronic_Energy_ev -37645.58389

PM7_Dipole_Debye 19.94757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.973

PM7_LUMO_Energy_ev -3.68

PM7_COSMO_Area_square_ang 405.33

PM7_COSMO_Volue_cubic_ang 453.12

PM7_Electron_Affinity_ev 3.68

PM7_Ionization_Energy_ev 11.973

PM7_Energy_Gap_ev 8.293

PM7_Global_Hardness_ev 4.1465

PM7_Global_Softness_ev 0.2411672494875196

PM7_Chemical_Potential_ev -7.8265

PM7_Electronigativity_ev 7.8265

PM7_Back_Donation_Energy_ev -1.036625

PM7_Electrophilicity_ev 7.386241679729893

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

SMILES c1cc(cc(c1)C(F)(F)F)COC2CC[NH+](CC2)Cc3ncc4n3cccc4

Canonical_SMILES FC(c1cccc(c1)CO[C@@H]1CC[N@H+](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/p+1/fC21H23F3N3O/h26H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNN+OFFFHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:5.2224,-10.5292,0;4.912,-9.5785,0;4.5486,-11.2751,0;3.261,-10.1122,0;2.6938,.311,0;3.9348,-9.3662,0;3.5645,-11.0704,0;1.736,0,0;2.6938,-1.3184,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;2.1702,-5.0088,0;3.7776,-5.662,0;2.5487,-4.0776,0;4.156,-4.7308,0;2.7866,-5.7963,0;3.6286,-8.4143,0;3.0028,-2.2695,0;2.8942,-11.8126,0;3.2858,-.5036,0;1.736,-1.0071,0;3.5435,-3.9338,0;3.3224,-7.4623,0;3.6364,-12.4828,0;2.1521,-11.1423,0;2.224,-12.5547,0;5.7114,-10.6331,0;5.2472,-9.2074,0;4.7038,-11.7504,0;2.7724,-10.0061,0;2.8483,.7865,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;1.8356,-5.3804,0;1.7465,-4.7434,0;4.2663,-5.7674,0;3.7582,-6.1617,0;2.0596,-3.9736,0;2.5651,-3.5779,0;4.4928,-4.3612,0;4.579,-4.9974,0;2.3449,-6.0306,0;3.1526,-8.5674,0;4.1046,-8.2612,0;3.4783,-2.115,0;2.5272,-2.424,0;3.9859,-3.7009,0;

Duplicates CHEMBL5195130_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195130_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195130_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195130_p7.sdf

Formula	C₂₁H₂₃F₃N₃O
MW	390.43
InChIKey	RVPIRBSAJDVEMX-QPCUYCQWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	28
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	4.29
logP	4.6864
PSA	30.97
MR	105.234
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.68619
PM7_Total_Energy_ev	-5133.77958
PM7_Electronic_Energy_ev	-37645.58389
PM7_Dipole_Debye	19.94757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.973
PM7_LUMO_Energy_ev	-3.68
PM7_COSMO_Area_square_ang	405.33
PM7_COSMO_Volue_cubic_ang	453.12
PM7_Electron_Affinity_ev	3.68
PM7_Ionization_Energy_ev	11.973
PM7_Energy_Gap_ev	8.293
PM7_Global_Hardness_ev	4.1465
PM7_Global_Softness_ev	0.2411672494875196
PM7_Chemical_Potential_ev	-7.8265
PM7_Electronigativity_ev	7.8265
PM7_Back_Donation_Energy_ev	-1.036625
PM7_Electrophilicity_ev	7.386241679729893
OPENEYE_Name	3-[[4-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-ium-1-yl]methyl]imidazo[1,5-a]pyridine
SMILES	c1cc(cc(c1)C(F)(F)F)COC2CC[NH+](CC2)Cc3ncc4n3cccc4
Canonical_SMILES	FC(c1cccc(c1)CO[C@@H]1CC[N@H+](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/p+1/fC21H23F3N3O/h26H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNN+OFFFHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:5.2224,-10.5292,0;4.912,-9.5785,0;4.5486,-11.2751,0;3.261,-10.1122,0;2.6938,.311,0;3.9348,-9.3662,0;3.5645,-11.0704,0;1.736,0,0;2.6938,-1.3184,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;2.1702,-5.0088,0;3.7776,-5.662,0;2.5487,-4.0776,0;4.156,-4.7308,0;2.7866,-5.7963,0;3.6286,-8.4143,0;3.0028,-2.2695,0;2.8942,-11.8126,0;3.2858,-.5036,0;1.736,-1.0071,0;3.5435,-3.9338,0;3.3224,-7.4623,0;3.6364,-12.4828,0;2.1521,-11.1423,0;2.224,-12.5547,0;5.7114,-10.6331,0;5.2472,-9.2074,0;4.7038,-11.7504,0;2.7724,-10.0061,0;2.8483,.7865,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;1.8356,-5.3804,0;1.7465,-4.7434,0;4.2663,-5.7674,0;3.7582,-6.1617,0;2.0596,-3.9736,0;2.5651,-3.5779,0;4.4928,-4.3612,0;4.579,-4.9974,0;2.3449,-6.0306,0;3.1526,-8.5674,0;4.1046,-8.2612,0;3.4783,-2.115,0;2.5272,-2.424,0;3.9859,-3.7009,0;
Duplicates	CHEMBL5195130_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195130_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195130_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195130_p7.sdf