CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198929_p7 (2541882)

Formula C₃₂H₃₈N₅O₄

MW 556.68

InChIKey RIUDPAORZJBEQE-LYCJZPHVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 79

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.96

logP 4.864

PSA 119.06

MR 166.146

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.29334

PM7_Total_Energy_ev -6549.28405

PM7_Electronic_Energy_ev -61048.77751

PM7_Dipole_Debye 38.13757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.388

PM7_LUMO_Energy_ev -3.663

PM7_COSMO_Area_square_ang 587.63

PM7_COSMO_Volue_cubic_ang 677.62

PM7_Electron_Affinity_ev 3.663

PM7_Ionization_Energy_ev 10.388

PM7_Energy_Gap_ev 6.725

PM7_Global_Hardness_ev 3.3625

PM7_Global_Softness_ev 0.29739776951672864

PM7_Chemical_Potential_ev -7.0255

PM7_Electronigativity_ev 7.0255

PM7_Back_Donation_Energy_ev -0.840625

PM7_Electrophilicity_ev 7.339427546468402

OPENEYE_Name ~{N}-[1-[(4-aminophenyl)methyl]piperidin-1-ium-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide

SMILES c1cc(ccc1C(=O)C2CCN(CC2)C(=O)c3ccc(cn3)C(=O)NC4CC[NH+](CC4)Cc5ccc(cc5)N)OC

Canonical_SMILES COc1ccc(cc1)C(=O)[C@@H]1CCN(CC1)C(=O)c1ccc(cn1)C(=O)N[C@@H]1CC[N@H+](CC1)Cc1ccc(cc1)N

InChI 1/C32H37N5O4/c1-41-28-9-4-23(5-10-28)30(38)24-12-18-37(19-13-24)32(40)29-11-6-25(20-34-29)31(39)35-27-14-16-36(17-15-27)21-22-2-7-26(33)8-3-22/h2-11,20,24,27H,12-19,21,33H2,1H3,(H,35,39)/p+1/fC32H38N5O4/h35-36H/q+1

InChI_3D 1S/C32H37N5O4/c1-41-28-9-4-23(5-10-28)30(38)24-12-18-37(19-13-24)32(40)29-11-6-25(20-34-29)31(39)35-27-14-16-36(17-15-27)21-22-2-7-26(33)8-3-22/h2-11,20,24,27H,12-19,21,33H2,1H3,(H,35,39)/p+1

AuxInfo 1/1/N:31,4,5,1,2,3,6,7,8,9,10,21,22,23,24,27,28,25,26,11,32,14,12,29,13,15,30,16,17,18,19,20,36,33,37,35,34,38,39,40,41/E:(2,3)(4,5)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d4;s5;d1;s2;d3;;s1d2;s3d11;s4d5;s6d7;s8d9;s10;s12;s13;s17;;;;;s21;s22;s23;s24;s18s21s22;s23s24;;s14;s11d17;s20s25s26;s27s28s32;s15;s19s30;d18;d19;d20;s16s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s31;s32;s32;s36;s36;s37;s35;/rC:-1.956,7.4608,0;-.3279,8.0606,0;;7.1798,-4.6381,0;6.3145,-6.1419,0;8.051,-5.1394,0;7.1858,-6.6432,0;-2.3035,8.404,0;-.6754,9.0038,0;-.8675,.4975,0;.8675,1.5027,0;-.97,7.2939,0;.8675,.4975,0;6.3159,-5.1419,0;8.0585,-6.1445,0;-1.665,9.1803,0;-.8675,1.5027,0;-.6243,6.3555,0;1.7328,-.0038,0;-1.735,2.0001,0;-2.6099,4.5105,0;-.8749,4.5156,0;4.2309,-2.0522,0;2.6002,-2.6448,0;-2.6069,3.5053,0;-.8719,3.5104,0;4.5742,-2.997,0;2.9436,-3.5896,0;-1.7439,5.0105,0;3.2456,-1.881,0;-2.9961,10.2884,0;5.4491,-4.6432,0;0,2.0104,0;-1.7379,3.0001,0;3.9323,-3.7704,0;8.9252,-6.6432,0;1.7313,-1.0038,0;.3612,6.1857,0;2.5995,.495,0;-2.5995,1.4976,0;-2.0107,10.1186,0;-2.2753,7.076,0;.1647,7.975,0;0,-.5,0;7.1783,-4.1381,0;5.8815,-6.392,0;8.4829,-4.8875,0;7.185,-7.1432,0;-2.7964,8.4874,0;-.3544,9.3871,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.7814,4.9801,0;-3.1021,4.4227,0;-.3822,4.4307,0;-.7062,4.9863,0;4.2302,-1.5522,0;4.7232,-1.9652,0;2.1669,-2.8942,0;2.2798,-2.261,0;-3.0994,3.5916,0;-2.7784,3.0356,0;-.6977,3.0417,0;-.38,3.5996,0;5.0069,-2.7463,0;4.8969,-3.3789,0;2.9414,-4.0896,0;2.451,-3.6752,0;-2.066,5.3929,0;3.4164,-1.411,0;-3.081,9.7957,0;-2.9112,10.7812,0;-3.4889,10.3733,0;5.1998,-5.0766,0;5.6985,-4.2098,0;9.3579,-6.3926,0;8.926,-7.1432,0;1.298,-1.2531,0;3.7601,-4.2399,0;

Duplicates CHEMBL5198929_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198929_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198929_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198929_p7.sdf

Formula	C₃₂H₃₈N₅O₄
MW	556.68
InChIKey	RIUDPAORZJBEQE-LYCJZPHVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	79
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.96
logP	4.864
PSA	119.06
MR	166.146
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.29334
PM7_Total_Energy_ev	-6549.28405
PM7_Electronic_Energy_ev	-61048.77751
PM7_Dipole_Debye	38.13757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.388
PM7_LUMO_Energy_ev	-3.663
PM7_COSMO_Area_square_ang	587.63
PM7_COSMO_Volue_cubic_ang	677.62
PM7_Electron_Affinity_ev	3.663
PM7_Ionization_Energy_ev	10.388
PM7_Energy_Gap_ev	6.725
PM7_Global_Hardness_ev	3.3625
PM7_Global_Softness_ev	0.29739776951672864
PM7_Chemical_Potential_ev	-7.0255
PM7_Electronigativity_ev	7.0255
PM7_Back_Donation_Energy_ev	-0.840625
PM7_Electrophilicity_ev	7.339427546468402
OPENEYE_Name	~{N}-[1-[(4-aminophenyl)methyl]piperidin-1-ium-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
SMILES	c1cc(ccc1C(=O)C2CCN(CC2)C(=O)c3ccc(cn3)C(=O)NC4CC[NH+](CC4)Cc5ccc(cc5)N)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)[C@@H]1CCN(CC1)C(=O)c1ccc(cn1)C(=O)N[C@@H]1CC[N@H+](CC1)Cc1ccc(cc1)N
InChI	1/C32H37N5O4/c1-41-28-9-4-23(5-10-28)30(38)24-12-18-37(19-13-24)32(40)29-11-6-25(20-34-29)31(39)35-27-14-16-36(17-15-27)21-22-2-7-26(33)8-3-22/h2-11,20,24,27H,12-19,21,33H2,1H3,(H,35,39)/p+1/fC32H38N5O4/h35-36H/q+1
InChI_3D	1S/C32H37N5O4/c1-41-28-9-4-23(5-10-28)30(38)24-12-18-37(19-13-24)32(40)29-11-6-25(20-34-29)31(39)35-27-14-16-36(17-15-27)21-22-2-7-26(33)8-3-22/h2-11,20,24,27H,12-19,21,33H2,1H3,(H,35,39)/p+1
AuxInfo	1/1/N:31,4,5,1,2,3,6,7,8,9,10,21,22,23,24,27,28,25,26,11,32,14,12,29,13,15,30,16,17,18,19,20,36,33,37,35,34,38,39,40,41/E:(2,3)(4,5)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d4;s5;d1;s2;d3;;s1d2;s3d11;s4d5;s6d7;s8d9;s10;s12;s13;s17;;;;;s21;s22;s23;s24;s18s21s22;s23s24;;s14;s11d17;s20s25s26;s27s28s32;s15;s19s30;d18;d19;d20;s16s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s31;s32;s32;s36;s36;s37;s35;/rC:-1.956,7.4608,0;-.3279,8.0606,0;;7.1798,-4.6381,0;6.3145,-6.1419,0;8.051,-5.1394,0;7.1858,-6.6432,0;-2.3035,8.404,0;-.6754,9.0038,0;-.8675,.4975,0;.8675,1.5027,0;-.97,7.2939,0;.8675,.4975,0;6.3159,-5.1419,0;8.0585,-6.1445,0;-1.665,9.1803,0;-.8675,1.5027,0;-.6243,6.3555,0;1.7328,-.0038,0;-1.735,2.0001,0;-2.6099,4.5105,0;-.8749,4.5156,0;4.2309,-2.0522,0;2.6002,-2.6448,0;-2.6069,3.5053,0;-.8719,3.5104,0;4.5742,-2.997,0;2.9436,-3.5896,0;-1.7439,5.0105,0;3.2456,-1.881,0;-2.9961,10.2884,0;5.4491,-4.6432,0;0,2.0104,0;-1.7379,3.0001,0;3.9323,-3.7704,0;8.9252,-6.6432,0;1.7313,-1.0038,0;.3612,6.1857,0;2.5995,.495,0;-2.5995,1.4976,0;-2.0107,10.1186,0;-2.2753,7.076,0;.1647,7.975,0;0,-.5,0;7.1783,-4.1381,0;5.8815,-6.392,0;8.4829,-4.8875,0;7.185,-7.1432,0;-2.7964,8.4874,0;-.3544,9.3871,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.7814,4.9801,0;-3.1021,4.4227,0;-.3822,4.4307,0;-.7062,4.9863,0;4.2302,-1.5522,0;4.7232,-1.9652,0;2.1669,-2.8942,0;2.2798,-2.261,0;-3.0994,3.5916,0;-2.7784,3.0356,0;-.6977,3.0417,0;-.38,3.5996,0;5.0069,-2.7463,0;4.8969,-3.3789,0;2.9414,-4.0896,0;2.451,-3.6752,0;-2.066,5.3929,0;3.4164,-1.411,0;-3.081,9.7957,0;-2.9112,10.7812,0;-3.4889,10.3733,0;5.1998,-5.0766,0;5.6985,-4.2098,0;9.3579,-6.3926,0;8.926,-7.1432,0;1.298,-1.2531,0;3.7601,-4.2399,0;
Duplicates	CHEMBL5198929_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198929_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198929_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198929_p7.sdf