CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198929_p0 (2541881)

Formula C₃₂H₃₇N₅O₄

MW 555.68

InChIKey RIUDPAORZJBEQE-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.96

logP 4.6498

PSA 117.86

MR 165.184

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.05483

PM7_Total_Energy_ev -6541.75057

PM7_Electronic_Energy_ev -60656.96061

PM7_Dipole_Debye 7.89524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.305

PM7_LUMO_Energy_ev -1.131

PM7_COSMO_Area_square_ang 586.83

PM7_COSMO_Volue_cubic_ang 674.9

PM7_Electron_Affinity_ev 1.131

PM7_Ionization_Energy_ev 8.305

PM7_Energy_Gap_ev 7.174

PM7_Global_Hardness_ev 3.587

PM7_Global_Softness_ev 0.2787844995818233

PM7_Chemical_Potential_ev -4.718

PM7_Electronigativity_ev 4.718

PM7_Back_Donation_Energy_ev -0.89675

PM7_Electrophilicity_ev 3.1028051296347923

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

SMILES c1cc(ccc1C(=O)C2CCN(CC2)C(=O)c3ccc(cn3)C(=O)NC4CCN(CC4)Cc5ccc(cc5)N)OC

Canonical_SMILES COc1ccc(cc1)C(=O)C1CCN(CC1)C(=O)c1ccc(cn1)C(=O)NC1CCN(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)/f/h35H

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)

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:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.956,7.4608,0;-.3279,8.0606,0;;8.4065,1.2445,0;8.7037,-.4648,0;9.3969,1.4167,0;9.694,-.2927,0;-2.3035,8.404,0;-.6754,9.0038,0;-.8675,.4975,0;.8675,1.5027,0;-.97,7.2939,0;.8675,.4975,0;8.065,.3046,0;10.0457,.6489,0;-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;4.7525,-1.1517,0;4.4554,.5577,0;-2.6069,3.5053,0;-.8719,3.5104,0;5.7429,-.9795,0;5.4457,.7298,0;-1.7439,5.0105,0;4.1138,-.3822,0;-2.9961,10.2884,0;7.0797,.1334,0;0,2.0104,0;-1.7379,3.0001,0;6.0945,-.0379,0;11.0309,.8202,0;2.5995,.495,0;.3612,6.1857,0;1.7313,-1.0038,0;-2.5995,1.4976,0;-2.0107,10.1186,0;-2.2753,7.076,0;.1647,7.975,0;0,-.5,0;8.0855,1.6279,0;8.5309,-.934,0;9.5677,1.8866,0;10.0134,-.6774,0;-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;4.3184,-1.3998,0;4.922,-1.6221,0;4.4561,1.0577,0;3.963,.6447,0;-3.0994,3.5916,0;-2.7784,3.0356,0;-.6977,3.0417,0;-.38,3.5996,0;5.7407,-1.4795,0;6.2347,-1.0695,0;5.8784,.9805,0;5.2749,1.1998,0;-2.066,5.3929,0;3.7911,-.7641,0;-3.081,9.7957,0;-2.9112,10.7812,0;-3.4889,10.3733,0;7.1654,-.3592,0;6.9941,.626,0;11.203,1.2896,0;11.3514,.4364,0;2.6003,.995,0;

Duplicates CHEMBL5198929_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198929_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198929_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198929_p0.sdf

Formula	C₃₂H₃₇N₅O₄
MW	555.68
InChIKey	RIUDPAORZJBEQE-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.96
logP	4.6498
PSA	117.86
MR	165.184
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.05483
PM7_Total_Energy_ev	-6541.75057
PM7_Electronic_Energy_ev	-60656.96061
PM7_Dipole_Debye	7.89524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.305
PM7_LUMO_Energy_ev	-1.131
PM7_COSMO_Area_square_ang	586.83
PM7_COSMO_Volue_cubic_ang	674.9
PM7_Electron_Affinity_ev	1.131
PM7_Ionization_Energy_ev	8.305
PM7_Energy_Gap_ev	7.174
PM7_Global_Hardness_ev	3.587
PM7_Global_Softness_ev	0.2787844995818233
PM7_Chemical_Potential_ev	-4.718
PM7_Electronigativity_ev	4.718
PM7_Back_Donation_Energy_ev	-0.89675
PM7_Electrophilicity_ev	3.1028051296347923
OPENEYE_Name	~{N}-[1-[(4-aminophenyl)methyl]-4-piperidyl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
SMILES	c1cc(ccc1C(=O)C2CCN(CC2)C(=O)c3ccc(cn3)C(=O)NC4CCN(CC4)Cc5ccc(cc5)N)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)C1CCN(CC1)C(=O)c1ccc(cn1)C(=O)NC1CCN(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)/f/h35H
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)
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:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.956,7.4608,0;-.3279,8.0606,0;;8.4065,1.2445,0;8.7037,-.4648,0;9.3969,1.4167,0;9.694,-.2927,0;-2.3035,8.404,0;-.6754,9.0038,0;-.8675,.4975,0;.8675,1.5027,0;-.97,7.2939,0;.8675,.4975,0;8.065,.3046,0;10.0457,.6489,0;-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;4.7525,-1.1517,0;4.4554,.5577,0;-2.6069,3.5053,0;-.8719,3.5104,0;5.7429,-.9795,0;5.4457,.7298,0;-1.7439,5.0105,0;4.1138,-.3822,0;-2.9961,10.2884,0;7.0797,.1334,0;0,2.0104,0;-1.7379,3.0001,0;6.0945,-.0379,0;11.0309,.8202,0;2.5995,.495,0;.3612,6.1857,0;1.7313,-1.0038,0;-2.5995,1.4976,0;-2.0107,10.1186,0;-2.2753,7.076,0;.1647,7.975,0;0,-.5,0;8.0855,1.6279,0;8.5309,-.934,0;9.5677,1.8866,0;10.0134,-.6774,0;-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;4.3184,-1.3998,0;4.922,-1.6221,0;4.4561,1.0577,0;3.963,.6447,0;-3.0994,3.5916,0;-2.7784,3.0356,0;-.6977,3.0417,0;-.38,3.5996,0;5.7407,-1.4795,0;6.2347,-1.0695,0;5.8784,.9805,0;5.2749,1.1998,0;-2.066,5.3929,0;3.7911,-.7641,0;-3.081,9.7957,0;-2.9112,10.7812,0;-3.4889,10.3733,0;7.1654,-.3592,0;6.9941,.626,0;11.203,1.2896,0;11.3514,.4364,0;2.6003,.995,0;
Duplicates	CHEMBL5198929_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198929_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198929_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198929_p0.sdf