CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190656 (2532908)

Formula C₃₂H₂₉FN₆O₂

MW 548.62

InChIKey LUYQCPFUZIYKJS-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.15

logP 6.179

PSA 75.52

MR 164.357

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.17477

PM7_Total_Energy_ev -6492.91474

PM7_Electronic_Energy_ev -61461.97408

PM7_Dipole_Debye 7.17567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.504

PM7_LUMO_Energy_ev -0.794

PM7_COSMO_Area_square_ang 536.46

PM7_COSMO_Volue_cubic_ang 650.68

PM7_Electron_Affinity_ev 0.794

PM7_Ionization_Energy_ev 8.504

PM7_Energy_Gap_ev 7.71

PM7_Global_Hardness_ev 3.855

PM7_Global_Softness_ev 0.2594033722438392

PM7_Chemical_Potential_ev -4.649

PM7_Electronigativity_ev 4.649

PM7_Back_Donation_Energy_ev -0.96375

PM7_Electrophilicity_ev 2.8032686121919586

OPENEYE_Name ~{N}-(4-fluorophenyl)-4-[4-[3-(3-methoxyphenyl)-1-phenyl-pyrazol-4-yl]-2-pyridyl]piperazine-1-carboxamide

SMILES c1ccc(cc1)n2cc(c(n2)c3cccc(c3)OC)c4ccnc(c4)N5CCN(CC5)C(=O)Nc6ccc(cc6)F

Canonical_SMILES COc1cccc(c1)c1nn(cc1c1ccnc(c1)N1CCN(CC1)C(=O)Nc1ccc(cc1)F)c1ccccc1

InChI 1/C32H29FN6O2/c1-41-28-9-5-6-24(20-28)31-29(22-39(36-31)27-7-3-2-4-8-27)23-14-15-34-30(21-23)37-16-18-38(19-17-37)32(40)35-26-12-10-25(33)11-13-26/h2-15,20-22H,16-19H2,1H3,(H,35,40)/f/h35H

InChI_3D 1S/C32H29FN6O2/c1-41-28-9-5-6-24(20-28)31-29(22-39(36-31)27-7-3-2-4-8-27)23-14-15-34-30(21-23)37-16-18-38(19-17-37)32(40)35-26-12-10-25(33)11-13-26/h2-15,20-22H,16-19H2,1H3,(H,35,40)

AuxInfo 1/1/N:32,1,2,3,4,5,6,7,10,11,12,8,9,13,16,28,29,30,31,14,15,17,19,18,24,22,21,23,20,26,25,27,41,33,38,34,36,37,35,39,40/E:(3,4)(7,8)(10,11)(12,13)(16,17)(18,19)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;d8;s9;;;;d13;;s5d14;s13d15;d17s19;d6s7;s8d9;d10s14;s11d12;s18s20;s15;;;;s28;s29;;s16d26;d25;s17s21s34;s26s28s29;s27s30s31;s22s27;d27;s23s32;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s32;s38;/rC:2.2707,-5.7279,0;2.68,-4.8155,0;1.2765,-5.8354,0;-3.4559,-2.3884,0;-2.504,-2.6949,0;2.0891,-4.0023,0;.6855,-5.0223,0;5.2168,5.995,0;6.0799,4.4899,0;-3.6646,-1.4051,0;6.0888,6.495,0;6.9519,4.9899,0;-.8675,.4975,0;-1.9674,-1.0449,0;.8675,.4975,0;-.8675,1.5027,0;.8095,-2.3397,0;-1.7587,-2.0282,0;;0,-1.75,0;1.0889,-4.1016,0;5.2168,4.995,0;-2.9215,-.7284,0;6.9608,5.995,0;-.8082,-2.3388,0;.8675,1.5027,0;4.3463,3.4975,0;1.7352,3.0001,0;2.5981,1.4952,0;2.6071,3.5001,0;3.4701,1.9952,0;-4.0801,.5591,0;0,2.0104,0;-.5036,-3.2917,0;.501,-3.2926,0;1.735,2.0001,0;3.4788,3.0001,0;4.3493,4.4975,0;5.2109,2.995,0;-3.1291,.2498,0;7.8283,6.4925,0;2.5646,-6.1324,0;3.1773,-4.7639,0;1.0738,-6.2925,0;-3.8271,-2.7234,0;-2.4002,-3.184,0;2.2938,-3.5461,0;.1884,-5.076,0;4.7842,6.2457,0;6.0777,3.9899,0;-4.1406,-1.2519,0;6.0888,6.995,0;7.3834,4.7374,0;-1.3001,.2469,0;-1.5948,-.7115,0;1.3001,.2469,0;-1.3012,1.7514,0;1.285,-2.1853,0;1.2427,2.9139,0;1.5651,3.4703,0;2.9181,1.1109,0;2.2749,1.1137,0;2.2861,3.8835,0;2.9282,3.8834,0;3.963,2.0787,0;3.6388,1.5245,0;-3.9254,1.0346,0;-4.2347,.0836,0;-4.5556,.7138,0;3.917,4.7488,0;

Duplicates CHEMBL5190656

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190656.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190656.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190656.sdf

Formula	C₃₂H₂₉FN₆O₂
MW	548.62
InChIKey	LUYQCPFUZIYKJS-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.15
logP	6.179
PSA	75.52
MR	164.357
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.17477
PM7_Total_Energy_ev	-6492.91474
PM7_Electronic_Energy_ev	-61461.97408
PM7_Dipole_Debye	7.17567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.504
PM7_LUMO_Energy_ev	-0.794
PM7_COSMO_Area_square_ang	536.46
PM7_COSMO_Volue_cubic_ang	650.68
PM7_Electron_Affinity_ev	0.794
PM7_Ionization_Energy_ev	8.504
PM7_Energy_Gap_ev	7.71
PM7_Global_Hardness_ev	3.855
PM7_Global_Softness_ev	0.2594033722438392
PM7_Chemical_Potential_ev	-4.649
PM7_Electronigativity_ev	4.649
PM7_Back_Donation_Energy_ev	-0.96375
PM7_Electrophilicity_ev	2.8032686121919586
OPENEYE_Name	~{N}-(4-fluorophenyl)-4-[4-[3-(3-methoxyphenyl)-1-phenyl-pyrazol-4-yl]-2-pyridyl]piperazine-1-carboxamide
SMILES	c1ccc(cc1)n2cc(c(n2)c3cccc(c3)OC)c4ccnc(c4)N5CCN(CC5)C(=O)Nc6ccc(cc6)F
Canonical_SMILES	COc1cccc(c1)c1nn(cc1c1ccnc(c1)N1CCN(CC1)C(=O)Nc1ccc(cc1)F)c1ccccc1
InChI	1/C32H29FN6O2/c1-41-28-9-5-6-24(20-28)31-29(22-39(36-31)27-7-3-2-4-8-27)23-14-15-34-30(21-23)37-16-18-38(19-17-37)32(40)35-26-12-10-25(33)11-13-26/h2-15,20-22H,16-19H2,1H3,(H,35,40)/f/h35H
InChI_3D	1S/C32H29FN6O2/c1-41-28-9-5-6-24(20-28)31-29(22-39(36-31)27-7-3-2-4-8-27)23-14-15-34-30(21-23)37-16-18-38(19-17-37)32(40)35-26-12-10-25(33)11-13-26/h2-15,20-22H,16-19H2,1H3,(H,35,40)
AuxInfo	1/1/N:32,1,2,3,4,5,6,7,10,11,12,8,9,13,16,28,29,30,31,14,15,17,19,18,24,22,21,23,20,26,25,27,41,33,38,34,36,37,35,39,40/E:(3,4)(7,8)(10,11)(12,13)(16,17)(18,19)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;d8;s9;;;;d13;;s5d14;s13d15;d17s19;d6s7;s8d9;d10s14;s11d12;s18s20;s15;;;;s28;s29;;s16d26;d25;s17s21s34;s26s28s29;s27s30s31;s22s27;d27;s23s32;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s32;s38;/rC:2.2707,-5.7279,0;2.68,-4.8155,0;1.2765,-5.8354,0;-3.4559,-2.3884,0;-2.504,-2.6949,0;2.0891,-4.0023,0;.6855,-5.0223,0;5.2168,5.995,0;6.0799,4.4899,0;-3.6646,-1.4051,0;6.0888,6.495,0;6.9519,4.9899,0;-.8675,.4975,0;-1.9674,-1.0449,0;.8675,.4975,0;-.8675,1.5027,0;.8095,-2.3397,0;-1.7587,-2.0282,0;;0,-1.75,0;1.0889,-4.1016,0;5.2168,4.995,0;-2.9215,-.7284,0;6.9608,5.995,0;-.8082,-2.3388,0;.8675,1.5027,0;4.3463,3.4975,0;1.7352,3.0001,0;2.5981,1.4952,0;2.6071,3.5001,0;3.4701,1.9952,0;-4.0801,.5591,0;0,2.0104,0;-.5036,-3.2917,0;.501,-3.2926,0;1.735,2.0001,0;3.4788,3.0001,0;4.3493,4.4975,0;5.2109,2.995,0;-3.1291,.2498,0;7.8283,6.4925,0;2.5646,-6.1324,0;3.1773,-4.7639,0;1.0738,-6.2925,0;-3.8271,-2.7234,0;-2.4002,-3.184,0;2.2938,-3.5461,0;.1884,-5.076,0;4.7842,6.2457,0;6.0777,3.9899,0;-4.1406,-1.2519,0;6.0888,6.995,0;7.3834,4.7374,0;-1.3001,.2469,0;-1.5948,-.7115,0;1.3001,.2469,0;-1.3012,1.7514,0;1.285,-2.1853,0;1.2427,2.9139,0;1.5651,3.4703,0;2.9181,1.1109,0;2.2749,1.1137,0;2.2861,3.8835,0;2.9282,3.8834,0;3.963,2.0787,0;3.6388,1.5245,0;-3.9254,1.0346,0;-4.2347,.0836,0;-4.5556,.7138,0;3.917,4.7488,0;
Duplicates	CHEMBL5190656
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190656.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190656.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190656.sdf