CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186795_p0 (2528656)

Formula C₃₃H₃₂N₆O₃

MW 560.65

InChIKey NGDYCJGYGAYDIM-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.07

logP 4.22116

PSA 130.19

MR 163.717

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.25725

PM7_Total_Energy_ev -6486.85603

PM7_Electronic_Energy_ev -60077.51694

PM7_Dipole_Debye 5.62839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.191

PM7_LUMO_Energy_ev -1.626

PM7_COSMO_Area_square_ang 586.44

PM7_COSMO_Volue_cubic_ang 684.43

PM7_Electron_Affinity_ev 1.626

PM7_Ionization_Energy_ev 9.191

PM7_Energy_Gap_ev 7.565

PM7_Global_Hardness_ev 3.7825

PM7_Global_Softness_ev 0.26437541308658297

PM7_Chemical_Potential_ev -5.4085

PM7_Electronigativity_ev 5.4085

PM7_Back_Donation_Energy_ev -0.945625

PM7_Electrophilicity_ev 3.866737904824851

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

SMILES C(#N)c1ccc(cc1)C(=O)C2CCN(CC2)C(=O)c3ccc(nc3)C(=O)NC4CCN(CC4)Cc5ccc(cc5)C#N

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

InChI 1/C33H32N6O3/c34-19-23-1-3-25(4-2-23)22-38-15-13-29(14-16-38)37-32(41)30-10-9-28(21-36-30)33(42)39-17-11-27(12-18-39)31(40)26-7-5-24(20-35)6-8-26/h1-10,21,27,29H,11-18,22H2,(H,37,41)/f/h37H

InChI_3D 1S/C33H32N6O3/c34-19-23-1-3-25(4-2-23)22-38-15-13-29(14-16-38)37-32(41)30-10-9-28(21-36-30)33(42)39-17-11-27(12-18-39)31(40)26-7-5-24(20-35)6-8-26/h1-10,21,27,29H,11-18,22H2,(H,37,41)

AuxInfo 1/1/N:5,6,10,11,3,4,7,8,9,12,23,24,25,26,29,30,27,28,2,1,13,33,15,14,18,16,31,17,32,19,20,22,21,35,34,36,39,38,37,40,42,41/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d3;s4;;d5;s6;d9;;s1s3d4;s2s5d6;s7d8;s9d13;s10d11;s12;s16;s17;s19;;;;;s23;s24;s25;s26;s20s23s24;s25s26;s18;t1;t2;s13d19;s21s27s28;s29s30s33;s22s32;d20;d21;d22;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s33;s39;/rC:9.5447,3.4516,0;-11.0294,1.1353,0;8.2179,2.3404,0;7.9207,4.0498,0;-9.4028,.5442,0;-9.7075,2.2522,0;7.2275,2.1683,0;6.9304,3.8776,0;;-8.4132,.7207,0;-8.7179,2.4288,0;-.8675,.4975,0;.8675,1.5027,0;8.5595,3.2803,0;-10.0449,1.3109,0;6.5788,2.936,0;.8675,.4975,0;-8.0657,1.6639,0;-.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;10.5299,3.6228,0;-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;8.5389,1.9571,0;8.0936,4.519,0;-9.5736,.0743,0;-10.0302,2.6342,0;7.0568,1.6983,0;6.6111,4.2624,0;0,-.5,0;-8.0922,.3374,0;-8.5492,2.8994,0;-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 CHEMBL5186795_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186795_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186795_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186795_p0.sdf

Formula	C₃₃H₃₂N₆O₃
MW	560.65
InChIKey	NGDYCJGYGAYDIM-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.07
logP	4.22116
PSA	130.19
MR	163.717
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.25725
PM7_Total_Energy_ev	-6486.85603
PM7_Electronic_Energy_ev	-60077.51694
PM7_Dipole_Debye	5.62839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.191
PM7_LUMO_Energy_ev	-1.626
PM7_COSMO_Area_square_ang	586.44
PM7_COSMO_Volue_cubic_ang	684.43
PM7_Electron_Affinity_ev	1.626
PM7_Ionization_Energy_ev	9.191
PM7_Energy_Gap_ev	7.565
PM7_Global_Hardness_ev	3.7825
PM7_Global_Softness_ev	0.26437541308658297
PM7_Chemical_Potential_ev	-5.4085
PM7_Electronigativity_ev	5.4085
PM7_Back_Donation_Energy_ev	-0.945625
PM7_Electrophilicity_ev	3.866737904824851
OPENEYE_Name	5-[4-(4-cyanobenzoyl)piperidine-1-carbonyl]-~{N}-[1-[(4-cyanophenyl)methyl]-4-piperidyl]pyridine-2-carboxamide
SMILES	C(#N)c1ccc(cc1)C(=O)C2CCN(CC2)C(=O)c3ccc(nc3)C(=O)NC4CCN(CC4)Cc5ccc(cc5)C#N
Canonical_SMILES	N#Cc1ccc(cc1)CN1CCC(CC1)NC(=O)c1ccc(cn1)C(=O)N1CCC(CC1)C(=O)c1ccc(cc1)C#N
InChI	1/C33H32N6O3/c34-19-23-1-3-25(4-2-23)22-38-15-13-29(14-16-38)37-32(41)30-10-9-28(21-36-30)33(42)39-17-11-27(12-18-39)31(40)26-7-5-24(20-35)6-8-26/h1-10,21,27,29H,11-18,22H2,(H,37,41)/f/h37H
InChI_3D	1S/C33H32N6O3/c34-19-23-1-3-25(4-2-23)22-38-15-13-29(14-16-38)37-32(41)30-10-9-28(21-36-30)33(42)39-17-11-27(12-18-39)31(40)26-7-5-24(20-35)6-8-26/h1-10,21,27,29H,11-18,22H2,(H,37,41)
AuxInfo	1/1/N:5,6,10,11,3,4,7,8,9,12,23,24,25,26,29,30,27,28,2,1,13,33,15,14,18,16,31,17,32,19,20,22,21,35,34,36,39,38,37,40,42,41/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d3;s4;;d5;s6;d9;;s1s3d4;s2s5d6;s7d8;s9d13;s10d11;s12;s16;s17;s19;;;;;s23;s24;s25;s26;s20s23s24;s25s26;s18;t1;t2;s13d19;s21s27s28;s29s30s33;s22s32;d20;d21;d22;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s33;s39;/rC:9.5447,3.4516,0;-11.0294,1.1353,0;8.2179,2.3404,0;7.9207,4.0498,0;-9.4028,.5442,0;-9.7075,2.2522,0;7.2275,2.1683,0;6.9304,3.8776,0;;-8.4132,.7207,0;-8.7179,2.4288,0;-.8675,.4975,0;.8675,1.5027,0;8.5595,3.2803,0;-10.0449,1.3109,0;6.5788,2.936,0;.8675,.4975,0;-8.0657,1.6639,0;-.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;10.5299,3.6228,0;-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;8.5389,1.9571,0;8.0936,4.519,0;-9.5736,.0743,0;-10.0302,2.6342,0;7.0568,1.6983,0;6.6111,4.2624,0;0,-.5,0;-8.0922,.3374,0;-8.5492,2.8994,0;-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	CHEMBL5186795_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186795_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186795_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186795_p0.sdf