CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186795_p7 (2528657)

Formula C₃₃H₃₃N₆O₃

MW 561.66

InChIKey NGDYCJGYGAYDIM-HAEHLROQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.07

logP 4.43536

PSA 131.39

MR 164.68

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 172.94177

PM7_Total_Energy_ev -6493.94475

PM7_Electronic_Energy_ev -60421.11034

PM7_Dipole_Debye 29.75784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.984

PM7_LUMO_Energy_ev -4.405

PM7_COSMO_Area_square_ang 587.91

PM7_COSMO_Volue_cubic_ang 688.55

PM7_Electron_Affinity_ev 4.405

PM7_Ionization_Energy_ev 10.984

PM7_Energy_Gap_ev 6.579

PM7_Global_Hardness_ev 3.2895

PM7_Global_Softness_ev 0.3039975680194558

PM7_Chemical_Potential_ev -7.6945

PM7_Electronigativity_ev 7.6945

PM7_Back_Donation_Energy_ev -0.822375

PM7_Electrophilicity_ev 8.999138204894361

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

SMILES C(#N)c1ccc(cc1)C(=O)C2CCN(CC2)C(=O)c3ccc(nc3)C(=O)NC4CC[NH+](CC4)Cc5ccc(cc5)C#N

Canonical_SMILES N#Cc1ccc(cc1)C[N@@H+]1CC[C@H](CC1)NC(=O)c1ccc(cn1)C(=O)N1CC[C@H](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)/p+1/fC33H33N6O3/h37-38H/q+1

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)/p+1

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:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;/rC:9.5447,3.4516,0;-11.0855,4.8952,0;8.2179,2.3404,0;7.9207,4.0498,0;-10.2224,3.3952,0;-9.3549,4.8978,0;7.2275,2.1683,0;6.9304,3.8776,0;;-9.3518,2.8926,0;-8.4844,4.3952,0;-.8675,.4975,0;.8675,1.5027,0;8.5595,3.2803,0;-10.2195,4.3952,0;6.5788,2.936,0;.8675,.4975,0;-8.4784,3.3901,0;-.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;-7.6124,2.8901,0;10.5299,3.6228,0;-11.9516,5.3952,0;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;-10.6557,3.1458,0;-9.3556,5.3978,0;7.0568,1.6983,0;6.6111,4.2624,0;0,-.5,0;-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;-7.8624,2.457,0;-7.3624,3.3231,0;-2.5981,.9976,0;-6.4167,1.6308,0;

Duplicates CHEMBL5186795_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186795_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186795_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186795_p7.sdf

Formula	C₃₃H₃₃N₆O₃
MW	561.66
InChIKey	NGDYCJGYGAYDIM-HAEHLROQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.07
logP	4.43536
PSA	131.39
MR	164.68
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	172.94177
PM7_Total_Energy_ev	-6493.94475
PM7_Electronic_Energy_ev	-60421.11034
PM7_Dipole_Debye	29.75784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.984
PM7_LUMO_Energy_ev	-4.405
PM7_COSMO_Area_square_ang	587.91
PM7_COSMO_Volue_cubic_ang	688.55
PM7_Electron_Affinity_ev	4.405
PM7_Ionization_Energy_ev	10.984
PM7_Energy_Gap_ev	6.579
PM7_Global_Hardness_ev	3.2895
PM7_Global_Softness_ev	0.3039975680194558
PM7_Chemical_Potential_ev	-7.6945
PM7_Electronigativity_ev	7.6945
PM7_Back_Donation_Energy_ev	-0.822375
PM7_Electrophilicity_ev	8.999138204894361
OPENEYE_Name	5-[4-(4-cyanobenzoyl)piperidine-1-carbonyl]-~{N}-[1-[(4-cyanophenyl)methyl]piperidin-1-ium-4-yl]pyridine-2-carboxamide
SMILES	C(#N)c1ccc(cc1)C(=O)C2CCN(CC2)C(=O)c3ccc(nc3)C(=O)NC4CC[NH+](CC4)Cc5ccc(cc5)C#N
Canonical_SMILES	N#Cc1ccc(cc1)C[N@@H+]1CC[C@H](CC1)NC(=O)c1ccc(cn1)C(=O)N1CC[C@H](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)/p+1/fC33H33N6O3/h37-38H/q+1
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)/p+1
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:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;/rC:9.5447,3.4516,0;-11.0855,4.8952,0;8.2179,2.3404,0;7.9207,4.0498,0;-10.2224,3.3952,0;-9.3549,4.8978,0;7.2275,2.1683,0;6.9304,3.8776,0;;-9.3518,2.8926,0;-8.4844,4.3952,0;-.8675,.4975,0;.8675,1.5027,0;8.5595,3.2803,0;-10.2195,4.3952,0;6.5788,2.936,0;.8675,.4975,0;-8.4784,3.3901,0;-.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;-7.6124,2.8901,0;10.5299,3.6228,0;-11.9516,5.3952,0;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;-10.6557,3.1458,0;-9.3556,5.3978,0;7.0568,1.6983,0;6.6111,4.2624,0;0,-.5,0;-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;-7.8624,2.457,0;-7.3624,3.3231,0;-2.5981,.9976,0;-6.4167,1.6308,0;
Duplicates	CHEMBL5186795_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186795_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186795_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186795_p7.sdf