CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195509_p7 (2538237)

Formula C₃₂H₃₂F₂N₅O₃

MW 572.64

InChIKey CZGHJHFJDOKLEU-APBXUEQDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.91

logP 4.84188

PSA 107.6

MR 159.881

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.57688

PM7_Total_Energy_ev -7103.21602

PM7_Electronic_Energy_ev -62540.04893

PM7_Dipole_Debye 32.23196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.748

PM7_LUMO_Energy_ev -4.463

PM7_COSMO_Area_square_ang 579.1

PM7_COSMO_Volue_cubic_ang 679.29

PM7_Electron_Affinity_ev 4.463

PM7_Ionization_Energy_ev 10.748

PM7_Energy_Gap_ev 6.285

PM7_Global_Hardness_ev 3.1425

PM7_Global_Softness_ev 0.31821797931583135

PM7_Chemical_Potential_ev -7.6055

PM7_Electronigativity_ev 7.6055

PM7_Back_Donation_Energy_ev -0.785625

PM7_Electrophilicity_ev 9.203441567223548

OPENEYE_Name ~{N}-[1-[(4-cyanophenyl)methyl]piperidin-1-ium-4-yl]-6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide

SMILES C(#N)c1ccc(cc1)C[NH+]2CCC(CC2)NC(=O)c3ccc(nc3)C(=O)N4CCC(CC4)C(=O)c5ccc(cc5F)F

Canonical_SMILES N#Cc1ccc(cc1)C[N@@H+]1CC[C@H](CC1)NC(=O)c1ccc(nc1)C(=O)N1CC[C@H](CC1)C(=O)c1ccc(cc1F)F

InChI 1/C32H31F2N5O3/c33-25-6-7-27(28(34)17-25)30(40)23-9-15-39(16-10-23)32(42)29-8-5-24(19-36-29)31(41)37-26-11-13-38(14-12-26)20-22-3-1-21(18-35)2-4-22/h1-8,17,19,23,26H,9-16,20H2,(H,37,41)/p+1/fC32H32F2N5O3/h37-38H/q+1

InChI_3D 1S/C32H31F2N5O3/c33-25-6-7-27(28(34)17-25)30(40)23-9-15-39(16-10-23)32(42)29-8-5-24(19-36-29)31(41)37-26-11-13-38(14-12-26)20-22-3-1-21(18-35)2-4-22/h1-8,17,19,23,26H,9-16,20H2,(H,37,41)/p+1

AuxInfo 1/1/N:2,3,6,7,5,8,4,9,22,23,24,25,28,29,26,27,10,1,11,32,12,15,30,13,16,31,14,17,18,19,20,21,41,42,33,34,37,36,35,38,39,40/E:(1,2)(3,4)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;d5;;;s1s2d3;s5d11;s4;s6d7;s8d10;s10d14;s9;s14;s13;s18;;;;;s22;s23;s24;s25;s19s22s23;s24s25;s15;t1;s11d18;s21s26s27;s28s29s32;s20s31;d19;d20;d21;s16;s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s37;s36;/rC:11.0705,-2.9399,0;10.214,-1.4361,0;9.3399,-2.9349,0;-1.9611,7.4616,0;;9.3456,-.9297,0;8.4716,-2.4285,0;-2.3068,8.4,0;-.8675,.4975,0;-.6804,9.0045,0;.8675,1.5027,0;10.2067,-2.4362,0;.8675,.4975,0;-.97,7.2939,0;8.47,-1.4233,0;-1.6715,9.1723,0;-.3246,8.0645,0;-.8675,1.5027,0;-.6243,6.3555,0;1.7328,-.0038,0;-1.735,2.0001,0;-2.6099,4.5105,0;-.8749,4.5156,0;4.7525,-1.1517,0;4.4554,.5577,0;-2.6069,3.5053,0;-.8719,3.5104,0;5.7429,-.9795,0;5.4457,.7298,0;-1.7439,5.0105,0;4.1138,-.3822,0;7.6062,-.9195,0;11.9343,-3.4437,0;0,2.0104,0;-1.7379,3.0001,0;6.0945,-.0379,0;2.5995,.495,0;.3612,6.1857,0;1.7313,-1.0038,0;-2.5995,1.4976,0;-2.0214,10.1091,0;.6614,7.8976,0;10.6484,-1.1887,0;9.3384,-3.4349,0;-2.2804,7.0768,0;0,-.5,0;9.3493,-.4297,0;8.0382,-2.6778,0;-2.7998,8.4834,0;-1.3001,.2469,0;-.3628,9.3907,0;1.3012,1.7514,0;-2.7814,4.9801,0;-3.1021,4.4227,0;-.3822,4.4307,0;-.7062,4.9863,0;4.3184,-1.3998,0;4.922,-1.6221,0;4.4561,1.0577,0;3.963,.6447,0;-3.0994,3.5916,0;-2.7784,3.0356,0;-.6977,3.0417,0;-.38,3.5996,0;5.7407,-1.4795,0;6.2347,-1.0695,0;5.8784,.9805,0;5.2749,1.1998,0;-2.066,5.3929,0;3.7911,-.7641,0;7.8581,-.4876,0;7.3543,-1.3514,0;2.6003,.995,0;6.4161,.345,0;

Duplicates CHEMBL5195509_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195509_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195509_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195509_p7.sdf

Formula	C₃₂H₃₂F₂N₅O₃
MW	572.64
InChIKey	CZGHJHFJDOKLEU-APBXUEQDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.91
logP	4.84188
PSA	107.6
MR	159.881
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.57688
PM7_Total_Energy_ev	-7103.21602
PM7_Electronic_Energy_ev	-62540.04893
PM7_Dipole_Debye	32.23196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.748
PM7_LUMO_Energy_ev	-4.463
PM7_COSMO_Area_square_ang	579.1
PM7_COSMO_Volue_cubic_ang	679.29
PM7_Electron_Affinity_ev	4.463
PM7_Ionization_Energy_ev	10.748
PM7_Energy_Gap_ev	6.285
PM7_Global_Hardness_ev	3.1425
PM7_Global_Softness_ev	0.31821797931583135
PM7_Chemical_Potential_ev	-7.6055
PM7_Electronigativity_ev	7.6055
PM7_Back_Donation_Energy_ev	-0.785625
PM7_Electrophilicity_ev	9.203441567223548
OPENEYE_Name	~{N}-[1-[(4-cyanophenyl)methyl]piperidin-1-ium-4-yl]-6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
SMILES	C(#N)c1ccc(cc1)C[NH+]2CCC(CC2)NC(=O)c3ccc(nc3)C(=O)N4CCC(CC4)C(=O)c5ccc(cc5F)F
Canonical_SMILES	N#Cc1ccc(cc1)C[N@@H+]1CC[C@H](CC1)NC(=O)c1ccc(nc1)C(=O)N1CC[C@H](CC1)C(=O)c1ccc(cc1F)F
InChI	1/C32H31F2N5O3/c33-25-6-7-27(28(34)17-25)30(40)23-9-15-39(16-10-23)32(42)29-8-5-24(19-36-29)31(41)37-26-11-13-38(14-12-26)20-22-3-1-21(18-35)2-4-22/h1-8,17,19,23,26H,9-16,20H2,(H,37,41)/p+1/fC32H32F2N5O3/h37-38H/q+1
InChI_3D	1S/C32H31F2N5O3/c33-25-6-7-27(28(34)17-25)30(40)23-9-15-39(16-10-23)32(42)29-8-5-24(19-36-29)31(41)37-26-11-13-38(14-12-26)20-22-3-1-21(18-35)2-4-22/h1-8,17,19,23,26H,9-16,20H2,(H,37,41)/p+1
AuxInfo	1/1/N:2,3,6,7,5,8,4,9,22,23,24,25,28,29,26,27,10,1,11,32,12,15,30,13,16,31,14,17,18,19,20,21,41,42,33,34,37,36,35,38,39,40/E:(1,2)(3,4)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;d5;;;s1s2d3;s5d11;s4;s6d7;s8d10;s10d14;s9;s14;s13;s18;;;;;s22;s23;s24;s25;s19s22s23;s24s25;s15;t1;s11d18;s21s26s27;s28s29s32;s20s31;d19;d20;d21;s16;s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s37;s36;/rC:11.0705,-2.9399,0;10.214,-1.4361,0;9.3399,-2.9349,0;-1.9611,7.4616,0;;9.3456,-.9297,0;8.4716,-2.4285,0;-2.3068,8.4,0;-.8675,.4975,0;-.6804,9.0045,0;.8675,1.5027,0;10.2067,-2.4362,0;.8675,.4975,0;-.97,7.2939,0;8.47,-1.4233,0;-1.6715,9.1723,0;-.3246,8.0645,0;-.8675,1.5027,0;-.6243,6.3555,0;1.7328,-.0038,0;-1.735,2.0001,0;-2.6099,4.5105,0;-.8749,4.5156,0;4.7525,-1.1517,0;4.4554,.5577,0;-2.6069,3.5053,0;-.8719,3.5104,0;5.7429,-.9795,0;5.4457,.7298,0;-1.7439,5.0105,0;4.1138,-.3822,0;7.6062,-.9195,0;11.9343,-3.4437,0;0,2.0104,0;-1.7379,3.0001,0;6.0945,-.0379,0;2.5995,.495,0;.3612,6.1857,0;1.7313,-1.0038,0;-2.5995,1.4976,0;-2.0214,10.1091,0;.6614,7.8976,0;10.6484,-1.1887,0;9.3384,-3.4349,0;-2.2804,7.0768,0;0,-.5,0;9.3493,-.4297,0;8.0382,-2.6778,0;-2.7998,8.4834,0;-1.3001,.2469,0;-.3628,9.3907,0;1.3012,1.7514,0;-2.7814,4.9801,0;-3.1021,4.4227,0;-.3822,4.4307,0;-.7062,4.9863,0;4.3184,-1.3998,0;4.922,-1.6221,0;4.4561,1.0577,0;3.963,.6447,0;-3.0994,3.5916,0;-2.7784,3.0356,0;-.6977,3.0417,0;-.38,3.5996,0;5.7407,-1.4795,0;6.2347,-1.0695,0;5.8784,.9805,0;5.2749,1.1998,0;-2.066,5.3929,0;3.7911,-.7641,0;7.8581,-.4876,0;7.3543,-1.3514,0;2.6003,.995,0;6.4161,.345,0;
Duplicates	CHEMBL5195509_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195509_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195509_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195509_p7.sdf