CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197719_p7 (2540618)

Formula C₃₃H₃₅N₆O₂

MW 547.68

InChIKey MRMDURIHTGUZQI-OJHYJSMLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 80

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 3.83

logP 4.79516

PSA 114.32

MR 164.258

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 194.91755

PM7_Total_Energy_ev -6226.14529

PM7_Electronic_Energy_ev -58839.36446

PM7_Dipole_Debye 26.20333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.078

PM7_LUMO_Energy_ev -4.413

PM7_COSMO_Area_square_ang 588.77

PM7_COSMO_Volue_cubic_ang 691.5

PM7_Electron_Affinity_ev 4.413

PM7_Ionization_Energy_ev 11.078

PM7_Energy_Gap_ev 6.665

PM7_Global_Hardness_ev 3.3325

PM7_Global_Softness_ev 0.30007501875468867

PM7_Chemical_Potential_ev -7.7455

PM7_Electronigativity_ev 7.7455

PM7_Back_Donation_Energy_ev -0.833125

PM7_Electrophilicity_ev 9.00116582895724

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

SMILES C(#N)c1ccc(cc1)CC2CCN(CC2)C(=O)c3ccc(nc3)C(=O)NC4CC[NH+](CC4)Cc5ccc(cc5)C#N

Canonical_SMILES N#Cc1ccc(cc1)C[C@@H]1CCN(CC1)C(=O)c1ccc(nc1)C(=O)N[C@@H]1CC[N@H+](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)/p+1/fC33H35N6O2/h37-38H/q+1

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)/p+1

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:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;/rC:6.9743,6.5299,0;-11.0855,4.8952,0;7.2732,4.8253,0;5.6443,5.4227,0;-10.2224,3.3952,0;-9.3549,4.8978,0;;6.9271,3.8816,0;5.2982,4.4789,0;-9.3518,2.8926,0;-8.4844,4.3952,0;-.8675,.4975,0;.8675,1.5027,0;6.63,5.5911,0;-10.2195,4.3952,0;.8675,.4975,0;5.9378,3.7036,0;-8.4784,3.3901,0;-.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;-7.6124,2.8901,0;7.3186,7.4688,0;-11.9516,5.3952,0;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;-10.6557,3.1458,0;-9.3556,5.3978,0;0,-.5,0;7.2487,3.4987,0;4.8053,4.3947,0;-9.3533,2.3926,0;-8.0521,4.6465,0;-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;-7.8624,2.457,0;-7.3624,3.3231,0;-2.5981,.9976,0;-6.4167,1.6308,0;

Duplicates CHEMBL5197719_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197719_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197719_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197719_p7.sdf

Formula	C₃₃H₃₅N₆O₂
MW	547.68
InChIKey	MRMDURIHTGUZQI-OJHYJSMLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	80
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	3.83
logP	4.79516
PSA	114.32
MR	164.258
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	194.91755
PM7_Total_Energy_ev	-6226.14529
PM7_Electronic_Energy_ev	-58839.36446
PM7_Dipole_Debye	26.20333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.078
PM7_LUMO_Energy_ev	-4.413
PM7_COSMO_Area_square_ang	588.77
PM7_COSMO_Volue_cubic_ang	691.5
PM7_Electron_Affinity_ev	4.413
PM7_Ionization_Energy_ev	11.078
PM7_Energy_Gap_ev	6.665
PM7_Global_Hardness_ev	3.3325
PM7_Global_Softness_ev	0.30007501875468867
PM7_Chemical_Potential_ev	-7.7455
PM7_Electronigativity_ev	7.7455
PM7_Back_Donation_Energy_ev	-0.833125
PM7_Electrophilicity_ev	9.00116582895724
OPENEYE_Name	5-[4-[(4-cyanophenyl)methyl]piperidine-1-carbonyl]-~{N}-[1-[(4-cyanophenyl)methyl]piperidin-1-ium-4-yl]pyridine-2-carboxamide
SMILES	C(#N)c1ccc(cc1)CC2CCN(CC2)C(=O)c3ccc(nc3)C(=O)NC4CC[NH+](CC4)Cc5ccc(cc5)C#N
Canonical_SMILES	N#Cc1ccc(cc1)C[C@@H]1CCN(CC1)C(=O)c1ccc(nc1)C(=O)N[C@@H]1CC[N@H+](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)/p+1/fC33H35N6O2/h37-38H/q+1
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)/p+1
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:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;/rC:6.9743,6.5299,0;-11.0855,4.8952,0;7.2732,4.8253,0;5.6443,5.4227,0;-10.2224,3.3952,0;-9.3549,4.8978,0;;6.9271,3.8816,0;5.2982,4.4789,0;-9.3518,2.8926,0;-8.4844,4.3952,0;-.8675,.4975,0;.8675,1.5027,0;6.63,5.5911,0;-10.2195,4.3952,0;.8675,.4975,0;5.9378,3.7036,0;-8.4784,3.3901,0;-.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;-7.6124,2.8901,0;7.3186,7.4688,0;-11.9516,5.3952,0;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;-10.6557,3.1458,0;-9.3556,5.3978,0;0,-.5,0;7.2487,3.4987,0;4.8053,4.3947,0;-9.3533,2.3926,0;-8.0521,4.6465,0;-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;-7.8624,2.457,0;-7.3624,3.3231,0;-2.5981,.9976,0;-6.4167,1.6308,0;
Duplicates	CHEMBL5197719_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197719_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197719_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197719_p7.sdf