CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197719_p0 (2540617)

Formula C₃₃H₃₄N₆O₂

MW 546.67

InChIKey MRMDURIHTGUZQI-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 79

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 3.83

logP 4.58096

PSA 113.12

MR 163.296

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.28929

PM7_Total_Energy_ev -6219.05751

PM7_Electronic_Energy_ev -58407.9439

PM7_Dipole_Debye 6.60048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.2

PM7_LUMO_Energy_ev -1.231

PM7_COSMO_Area_square_ang 588.04

PM7_COSMO_Volue_cubic_ang 685.65

PM7_Electron_Affinity_ev 1.231

PM7_Ionization_Energy_ev 9.2

PM7_Energy_Gap_ev 7.969

PM7_Global_Hardness_ev 3.9845

PM7_Global_Softness_ev 0.25097251850922325

PM7_Chemical_Potential_ev -5.2155

PM7_Electronigativity_ev 5.2155

PM7_Back_Donation_Energy_ev -0.996125

PM7_Electrophilicity_ev 3.4134069833103275

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

SMILES C(#N)c1ccc(cc1)CC2CCN(CC2)C(=O)c3ccc(nc3)C(=O)NC4CCN(CC4)Cc5ccc(cc5)C#N

Canonical_SMILES N#Cc1ccc(cc1)CC1CCN(CC1)C(=O)c1ccc(nc1)C(=O)NC1CCN(CC1)Cc1ccc(cc1)C#N

InChI 1/C33H34N6O2/c34-20-26-3-1-24(2-4-26)19-25-11-17-39(18-12-25)33(41)29-9-10-31(36-22-29)32(40)37-30-13-15-38(16-14-30)23-28-7-5-27(21-35)6-8-28/h1-10,22,25,30H,11-19,23H2,(H,37,40)/f/h37H

InChI_3D 1S/C33H34N6O2/c34-20-26-3-1-24(2-4-26)19-25-11-17-39(18-12-25)33(41)29-9-10-31(36-22-29)32(40)37-30-13-15-38(16-14-30)23-28-7-5-27(21-35)6-8-28/h1-10,22,25,30H,11-19,23H2,(H,37,40)

AuxInfo 1/1/N:8,9,3,4,5,6,10,11,7,12,22,23,24,25,28,29,26,27,32,1,2,13,33,17,30,14,15,18,16,31,19,21,20,34,35,36,39,38,37,41,40/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d3;s4;d5;s6;d7;;s1s3d4;s2s5d6;s7d13;s8d9;s10d11;s12;s16;s19;;;;;s22;s23;s24;s25;s22s23;s24s25;s17s30;s18;t1;t2;s13d19;s20s26s27;s28s29s33;s21s31;d20;d21;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s33;s33;s39;/rC:6.9743,6.5299,0;-11.0294,1.1353,0;7.2732,4.8253,0;5.6443,5.4227,0;-9.4028,.5442,0;-9.7075,2.2522,0;;6.9271,3.8816,0;5.2982,4.4789,0;-8.4132,.7207,0;-8.7179,2.4288,0;-.8675,.4975,0;.8675,1.5027,0;6.63,5.5911,0;-10.0449,1.3109,0;.8675,.4975,0;5.9378,3.7036,0;-8.0657,1.6639,0;-.8675,1.5027,0;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;5.5935,2.7647,0;-7.0813,1.8395,0;7.3186,7.4688,0;-12.0138,.9597,0;0,2.0104,0;3.2485,.119,0;-6.0968,2.0151,0;-2.5995,1.4976,0;2.3803,-1.3797,0;-1.7379,3.0001,0;7.7657,4.9117,0;5.3243,5.8069,0;-9.5736,.0743,0;-10.0302,2.6342,0;0,-.5,0;7.2487,3.4987,0;4.8053,4.3947,0;-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;6.063,2.5926,0;5.1241,2.9369,0;-6.9935,1.3473,0;-7.1691,2.3317,0;-2.5981,.9976,0;

Duplicates CHEMBL5197719_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197719_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197719_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197719_p0.sdf

Formula	C₃₃H₃₄N₆O₂
MW	546.67
InChIKey	MRMDURIHTGUZQI-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	79
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	3.83
logP	4.58096
PSA	113.12
MR	163.296
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.28929
PM7_Total_Energy_ev	-6219.05751
PM7_Electronic_Energy_ev	-58407.9439
PM7_Dipole_Debye	6.60048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.2
PM7_LUMO_Energy_ev	-1.231
PM7_COSMO_Area_square_ang	588.04
PM7_COSMO_Volue_cubic_ang	685.65
PM7_Electron_Affinity_ev	1.231
PM7_Ionization_Energy_ev	9.2
PM7_Energy_Gap_ev	7.969
PM7_Global_Hardness_ev	3.9845
PM7_Global_Softness_ev	0.25097251850922325
PM7_Chemical_Potential_ev	-5.2155
PM7_Electronigativity_ev	5.2155
PM7_Back_Donation_Energy_ev	-0.996125
PM7_Electrophilicity_ev	3.4134069833103275
OPENEYE_Name	5-[4-[(4-cyanophenyl)methyl]piperidine-1-carbonyl]-~{N}-[1-[(4-cyanophenyl)methyl]-4-piperidyl]pyridine-2-carboxamide
SMILES	C(#N)c1ccc(cc1)CC2CCN(CC2)C(=O)c3ccc(nc3)C(=O)NC4CCN(CC4)Cc5ccc(cc5)C#N
Canonical_SMILES	N#Cc1ccc(cc1)CC1CCN(CC1)C(=O)c1ccc(nc1)C(=O)NC1CCN(CC1)Cc1ccc(cc1)C#N
InChI	1/C33H34N6O2/c34-20-26-3-1-24(2-4-26)19-25-11-17-39(18-12-25)33(41)29-9-10-31(36-22-29)32(40)37-30-13-15-38(16-14-30)23-28-7-5-27(21-35)6-8-28/h1-10,22,25,30H,11-19,23H2,(H,37,40)/f/h37H
InChI_3D	1S/C33H34N6O2/c34-20-26-3-1-24(2-4-26)19-25-11-17-39(18-12-25)33(41)29-9-10-31(36-22-29)32(40)37-30-13-15-38(16-14-30)23-28-7-5-27(21-35)6-8-28/h1-10,22,25,30H,11-19,23H2,(H,37,40)
AuxInfo	1/1/N:8,9,3,4,5,6,10,11,7,12,22,23,24,25,28,29,26,27,32,1,2,13,33,17,30,14,15,18,16,31,19,21,20,34,35,36,39,38,37,41,40/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d3;s4;d5;s6;d7;;s1s3d4;s2s5d6;s7d13;s8d9;s10d11;s12;s16;s19;;;;;s22;s23;s24;s25;s22s23;s24s25;s17s30;s18;t1;t2;s13d19;s20s26s27;s28s29s33;s21s31;d20;d21;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s33;s33;s39;/rC:6.9743,6.5299,0;-11.0294,1.1353,0;7.2732,4.8253,0;5.6443,5.4227,0;-9.4028,.5442,0;-9.7075,2.2522,0;;6.9271,3.8816,0;5.2982,4.4789,0;-8.4132,.7207,0;-8.7179,2.4288,0;-.8675,.4975,0;.8675,1.5027,0;6.63,5.5911,0;-10.0449,1.3109,0;.8675,.4975,0;5.9378,3.7036,0;-8.0657,1.6639,0;-.8675,1.5027,0;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;5.5935,2.7647,0;-7.0813,1.8395,0;7.3186,7.4688,0;-12.0138,.9597,0;0,2.0104,0;3.2485,.119,0;-6.0968,2.0151,0;-2.5995,1.4976,0;2.3803,-1.3797,0;-1.7379,3.0001,0;7.7657,4.9117,0;5.3243,5.8069,0;-9.5736,.0743,0;-10.0302,2.6342,0;0,-.5,0;7.2487,3.4987,0;4.8053,4.3947,0;-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;6.063,2.5926,0;5.1241,2.9369,0;-6.9935,1.3473,0;-7.1691,2.3317,0;-2.5981,.9976,0;
Duplicates	CHEMBL5197719_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197719_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197719_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197719_p0.sdf