CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194054_p0 (2536621)

Formula C₃₂H₃₂FN₅O₃

MW 553.64

InChIKey QZCUYXGDXFPQEA-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 41

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 3.44

logP 4.48858

PSA 106.4

MR 158.96

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.62603

PM7_Total_Energy_ev -6644.12828

PM7_Electronic_Energy_ev -59698.18604

PM7_Dipole_Debye 5.46863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.175

PM7_LUMO_Energy_ev -1.224

PM7_COSMO_Area_square_ang 570.23

PM7_COSMO_Volue_cubic_ang 665.31

PM7_Electron_Affinity_ev 1.224

PM7_Ionization_Energy_ev 9.175

PM7_Energy_Gap_ev 7.951

PM7_Global_Hardness_ev 3.9755

PM7_Global_Softness_ev 0.2515406867060747

PM7_Chemical_Potential_ev -5.1995

PM7_Electronigativity_ev 5.1995

PM7_Back_Donation_Energy_ev -0.993875

PM7_Electrophilicity_ev 3.40017610992328

OPENEYE_Name ~{N}-[1-[(4-cyanophenyl)methyl]-4-piperidyl]-5-[4-(4-fluorobenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide

SMILES C(#N)c1ccc(cc1)CN2CCC(CC2)NC(=O)c3ccc(cn3)C(=O)N4CCC(CC4)C(=O)c5ccc(cc5)F

Canonical_SMILES N#Cc1ccc(cc1)CN1CCC(CC1)NC(=O)c1ccc(cn1)C(=O)N1CCC(CC1)C(=O)c1ccc(cc1)F

InChI 1/C32H32FN5O3/c33-27-8-5-24(6-9-27)30(39)25-11-17-38(18-12-25)32(41)26-7-10-29(35-20-26)31(40)36-28-13-15-37(16-14-28)21-23-3-1-22(19-34)2-4-23/h1-10,20,25,28H,11-18,21H2,(H,36,40)/f/h36H

InChI_3D 1S/C32H32FN5O3/c33-27-8-5-24(6-9-27)30(39)25-11-17-38(18-12-25)32(41)26-7-10-29(35-20-26)31(40)36-28-13-15-37(16-14-28)21-23-3-1-22(19-34)2-4-23/h1-10,20,25,28H,11-18,21H2,(H,36,40)

AuxInfo 1/1/N:2,3,7,8,4,5,6,9,10,11,22,23,24,25,28,29,26,27,1,12,32,13,16,14,30,15,17,31,18,19,21,20,41,33,34,37,36,35,38,40,39/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d2;s3;d4;s5;d6;;s1s2d3;s4d5;s6d12;s7d8;s9d10;s11;s14;s15;s18;;;;;s22;s23;s24;s25;s19s22s23;s24s25;s16;t1;s12d18;s20s26s27;s28s29s32;s21s31;d19;d20;d21;s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s37;/rC:-11.0294,1.1353,0;-9.4028,.5442,0;-9.7075,2.2522,0;6.9203,3.8759,0;7.2175,2.1665,0;;-8.4132,.7207,0;-8.7179,2.4288,0;7.9107,4.048,0;8.2078,2.3387,0;-.8675,.4975,0;.8675,1.5027,0;-10.0449,1.3109,0;6.5788,2.936,0;.8675,.4975,0;-8.0657,1.6639,0;8.5595,3.2803,0;-.8675,1.5027,0;5.5935,2.7647,0;2.3818,-.3797,0;-1.735,2.0001,0;4.9925,.1217,0;4.1272,1.6255,0;-4.7598,3.1348,0;-4.4551,1.4267,0;4.1212,-.3796,0;3.2559,1.1242,0;-5.7493,2.9583,0;-5.4447,1.2502,0;4.991,1.1217,0;-4.1177,2.3681,0;-7.0813,1.8395,0;-12.0138,.9597,0;0,2.0104,0;3.2485,.119,0;-6.0968,2.0151,0;-2.5995,1.4976,0;4.9526,3.5323,0;2.3803,-1.3797,0;-1.7379,3.0001,0;9.5447,3.4516,0;-9.5736,.0743,0;-10.0302,2.6342,0;6.5993,4.2592,0;7.0447,1.6973,0;0,-.5,0;-8.0922,.3374,0;-8.5492,2.8994,0;8.0815,4.518,0;8.5272,1.9539,0;-1.3001,.2469,0;1.3012,1.7514,0;5.4849,.2088,0;5.1633,-.3482,0;3.8067,2.0093,0;4.4499,2.0074,0;-4.3268,3.3848,0;-4.9313,3.6044,0;-4.4536,.9267,0;-3.9624,1.3418,0;4.4428,-.7625,0;3.8008,-.7635,0;2.763,1.04,0;3.0865,1.5946,0;-5.7494,3.4583,0;-6.2416,3.046,0;-5.8762,.9977,0;-5.2718,.7811,0;5.4834,1.0347,0;-3.7967,2.7515,0;-6.9935,1.3473,0;-7.1691,2.3317,0;-2.5981,.9976,0;

Duplicates CHEMBL5194054_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194054_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194054_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194054_p0.sdf

Formula	C₃₂H₃₂FN₅O₃
MW	553.64
InChIKey	QZCUYXGDXFPQEA-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	41
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	3.44
logP	4.48858
PSA	106.4
MR	158.96
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.62603
PM7_Total_Energy_ev	-6644.12828
PM7_Electronic_Energy_ev	-59698.18604
PM7_Dipole_Debye	5.46863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.175
PM7_LUMO_Energy_ev	-1.224
PM7_COSMO_Area_square_ang	570.23
PM7_COSMO_Volue_cubic_ang	665.31
PM7_Electron_Affinity_ev	1.224
PM7_Ionization_Energy_ev	9.175
PM7_Energy_Gap_ev	7.951
PM7_Global_Hardness_ev	3.9755
PM7_Global_Softness_ev	0.2515406867060747
PM7_Chemical_Potential_ev	-5.1995
PM7_Electronigativity_ev	5.1995
PM7_Back_Donation_Energy_ev	-0.993875
PM7_Electrophilicity_ev	3.40017610992328
OPENEYE_Name	~{N}-[1-[(4-cyanophenyl)methyl]-4-piperidyl]-5-[4-(4-fluorobenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide
SMILES	C(#N)c1ccc(cc1)CN2CCC(CC2)NC(=O)c3ccc(cn3)C(=O)N4CCC(CC4)C(=O)c5ccc(cc5)F
Canonical_SMILES	N#Cc1ccc(cc1)CN1CCC(CC1)NC(=O)c1ccc(cn1)C(=O)N1CCC(CC1)C(=O)c1ccc(cc1)F
InChI	1/C32H32FN5O3/c33-27-8-5-24(6-9-27)30(39)25-11-17-38(18-12-25)32(41)26-7-10-29(35-20-26)31(40)36-28-13-15-37(16-14-28)21-23-3-1-22(19-34)2-4-23/h1-10,20,25,28H,11-18,21H2,(H,36,40)/f/h36H
InChI_3D	1S/C32H32FN5O3/c33-27-8-5-24(6-9-27)30(39)25-11-17-38(18-12-25)32(41)26-7-10-29(35-20-26)31(40)36-28-13-15-37(16-14-28)21-23-3-1-22(19-34)2-4-23/h1-10,20,25,28H,11-18,21H2,(H,36,40)
AuxInfo	1/1/N:2,3,7,8,4,5,6,9,10,11,22,23,24,25,28,29,26,27,1,12,32,13,16,14,30,15,17,31,18,19,21,20,41,33,34,37,36,35,38,40,39/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d2;s3;d4;s5;d6;;s1s2d3;s4d5;s6d12;s7d8;s9d10;s11;s14;s15;s18;;;;;s22;s23;s24;s25;s19s22s23;s24s25;s16;t1;s12d18;s20s26s27;s28s29s32;s21s31;d19;d20;d21;s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s37;/rC:-11.0294,1.1353,0;-9.4028,.5442,0;-9.7075,2.2522,0;6.9203,3.8759,0;7.2175,2.1665,0;;-8.4132,.7207,0;-8.7179,2.4288,0;7.9107,4.048,0;8.2078,2.3387,0;-.8675,.4975,0;.8675,1.5027,0;-10.0449,1.3109,0;6.5788,2.936,0;.8675,.4975,0;-8.0657,1.6639,0;8.5595,3.2803,0;-.8675,1.5027,0;5.5935,2.7647,0;2.3818,-.3797,0;-1.735,2.0001,0;4.9925,.1217,0;4.1272,1.6255,0;-4.7598,3.1348,0;-4.4551,1.4267,0;4.1212,-.3796,0;3.2559,1.1242,0;-5.7493,2.9583,0;-5.4447,1.2502,0;4.991,1.1217,0;-4.1177,2.3681,0;-7.0813,1.8395,0;-12.0138,.9597,0;0,2.0104,0;3.2485,.119,0;-6.0968,2.0151,0;-2.5995,1.4976,0;4.9526,3.5323,0;2.3803,-1.3797,0;-1.7379,3.0001,0;9.5447,3.4516,0;-9.5736,.0743,0;-10.0302,2.6342,0;6.5993,4.2592,0;7.0447,1.6973,0;0,-.5,0;-8.0922,.3374,0;-8.5492,2.8994,0;8.0815,4.518,0;8.5272,1.9539,0;-1.3001,.2469,0;1.3012,1.7514,0;5.4849,.2088,0;5.1633,-.3482,0;3.8067,2.0093,0;4.4499,2.0074,0;-4.3268,3.3848,0;-4.9313,3.6044,0;-4.4536,.9267,0;-3.9624,1.3418,0;4.4428,-.7625,0;3.8008,-.7635,0;2.763,1.04,0;3.0865,1.5946,0;-5.7494,3.4583,0;-6.2416,3.046,0;-5.8762,.9977,0;-5.2718,.7811,0;5.4834,1.0347,0;-3.7967,2.7515,0;-6.9935,1.3473,0;-7.1691,2.3317,0;-2.5981,.9976,0;
Duplicates	CHEMBL5194054_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194054_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194054_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194054_p0.sdf