CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195509_p0 (2538236)

Formula C₃₂H₃₁F₂N₅O₃

MW 571.63

InChIKey CZGHJHFJDOKLEU-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.91

logP 4.62768

PSA 106.4

MR 158.918

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.69962

PM7_Total_Energy_ev -7096.15608

PM7_Electronic_Energy_ev -62055.34836

PM7_Dipole_Debye 6.50574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.273

PM7_LUMO_Energy_ev -1.231

PM7_COSMO_Area_square_ang 579.62

PM7_COSMO_Volue_cubic_ang 675.26

PM7_Electron_Affinity_ev 1.231

PM7_Ionization_Energy_ev 9.273

PM7_Energy_Gap_ev 8.042

PM7_Global_Hardness_ev 4.021

PM7_Global_Softness_ev 0.2486943546381497

PM7_Chemical_Potential_ev -5.252

PM7_Electronigativity_ev 5.252

PM7_Back_Donation_Energy_ev -1.00525

PM7_Electrophilicity_ev 3.4299308629694107

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

SMILES C(#N)c1ccc(cc1)CN2CCC(CC2)NC(=O)c3ccc(nc3)C(=O)N4CCC(CC4)C(=O)c5ccc(cc5F)F

Canonical_SMILES N#Cc1ccc(cc1)CN1CCC(CC1)NC(=O)c1ccc(nc1)C(=O)N1CCC(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)/f/h37H

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)

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:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:11.0309,.8202,0;9.4069,1.4184,0;9.7041,-.2909,0;-1.9611,7.4616,0;;8.4166,1.2463,0;8.7137,-.4631,0;-2.3068,8.4,0;-.8675,.4975,0;-.6804,9.0045,0;.8675,1.5027,0;10.0457,.6489,0;.8675,.4975,0;-.97,7.2939,0;8.065,.3046,0;-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;7.0797,.1334,0;12.0161,.9915,0;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;9.5798,1.8876,0;10.0251,-.6743,0;-2.2804,7.0768,0;0,-.5,0;8.0973,1.631,0;8.543,-.933,0;-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;6.9941,.626,0;7.1654,-.3592,0;2.6003,.995,0;

Duplicates CHEMBL5195509_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195509_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195509_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195509_p0.sdf

Formula	C₃₂H₃₁F₂N₅O₃
MW	571.63
InChIKey	CZGHJHFJDOKLEU-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.91
logP	4.62768
PSA	106.4
MR	158.918
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.69962
PM7_Total_Energy_ev	-7096.15608
PM7_Electronic_Energy_ev	-62055.34836
PM7_Dipole_Debye	6.50574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.273
PM7_LUMO_Energy_ev	-1.231
PM7_COSMO_Area_square_ang	579.62
PM7_COSMO_Volue_cubic_ang	675.26
PM7_Electron_Affinity_ev	1.231
PM7_Ionization_Energy_ev	9.273
PM7_Energy_Gap_ev	8.042
PM7_Global_Hardness_ev	4.021
PM7_Global_Softness_ev	0.2486943546381497
PM7_Chemical_Potential_ev	-5.252
PM7_Electronigativity_ev	5.252
PM7_Back_Donation_Energy_ev	-1.00525
PM7_Electrophilicity_ev	3.4299308629694107
OPENEYE_Name	~{N}-[1-[(4-cyanophenyl)methyl]-4-piperidyl]-6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
SMILES	C(#N)c1ccc(cc1)CN2CCC(CC2)NC(=O)c3ccc(nc3)C(=O)N4CCC(CC4)C(=O)c5ccc(cc5F)F
Canonical_SMILES	N#Cc1ccc(cc1)CN1CCC(CC1)NC(=O)c1ccc(nc1)C(=O)N1CCC(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)/f/h37H
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)
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:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:11.0309,.8202,0;9.4069,1.4184,0;9.7041,-.2909,0;-1.9611,7.4616,0;;8.4166,1.2463,0;8.7137,-.4631,0;-2.3068,8.4,0;-.8675,.4975,0;-.6804,9.0045,0;.8675,1.5027,0;10.0457,.6489,0;.8675,.4975,0;-.97,7.2939,0;8.065,.3046,0;-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;7.0797,.1334,0;12.0161,.9915,0;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;9.5798,1.8876,0;10.0251,-.6743,0;-2.2804,7.0768,0;0,-.5,0;8.0973,1.631,0;8.543,-.933,0;-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;6.9941,.626,0;7.1654,-.3592,0;2.6003,.995,0;
Duplicates	CHEMBL5195509_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195509_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195509_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195509_p0.sdf