CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189753_p0 (2531868)

Formula C₃₅H₄₁N₅O₅

MW 611.74

InChIKey MJFMCJRNWDTCIF-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 90

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.23

logP 4.1882

PSA 112.15

MR 178.677

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.42022

PM7_Total_Energy_ev -7259.52048

PM7_Electronic_Energy_ev -70533.01311

PM7_Dipole_Debye 6.41782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.131

PM7_LUMO_Energy_ev -1.154

PM7_COSMO_Area_square_ang 631.71

PM7_COSMO_Volue_cubic_ang 740.76

PM7_Electron_Affinity_ev 1.154

PM7_Ionization_Energy_ev 9.131

PM7_Energy_Gap_ev 7.977

PM7_Global_Hardness_ev 3.9885

PM7_Global_Softness_ev 0.2507208223642974

PM7_Chemical_Potential_ev -5.1425

PM7_Electronigativity_ev 5.1425

PM7_Back_Donation_Energy_ev -0.997125

PM7_Electrophilicity_ev 3.3151944653378465

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

SMILES c1cc(ccc1C(=O)N(C)C)CN2CCC(CC2)NC(=O)c3ccc(nc3)C(=O)N4CCC(CC4)C(=O)c5ccc(cc5)OC

Canonical_SMILES COc1ccc(cc1)C(=O)C1CCN(CC1)C(=O)c1ccc(cn1)C(=O)NC1CCN(CC1)Cc1ccc(cc1)C(=O)N(C)C

InChI 1/C35H41N5O5/c1-38(2)34(43)27-6-4-24(5-7-27)23-39-18-16-29(17-19-39)37-33(42)28-10-13-31(36-22-28)35(44)40-20-14-26(15-21-40)32(41)25-8-11-30(45-3)12-9-25/h4-13,22,26,29H,14-21,23H2,1-3H3,(H,37,42)/f/h37H

InChI_3D 1S/C35H41N5O5/c1-38(2)34(43)27-6-4-24(5-7-27)23-39-18-16-29(17-19-39)37-33(42)28-10-13-31(36-22-28)35(44)40-20-14-26(15-21-40)32(41)25-8-11-30(45-3)12-9-25/h4-13,22,26,29H,14-21,23H2,1-3H3,(H,37,42)

AuxInfo 1/1/N:32,33,34,6,7,1,2,3,4,5,8,9,10,22,23,24,25,28,29,26,27,11,35,15,12,30,13,14,31,16,17,18,20,19,21,36,39,40,38,37,41,43,42,44,45/E:(1,2)(4,5)(6,7)(8,9)(11,12)(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;s3d4;s1d2;s5d11;s6d7;s8d9;s10;s12;s13;s14;s17;;;;;s22;s23;s24;s25;s18s22s23;s24s25;;;;s15;s11d17;s21s26s27;s28s29s35;s20s31;s19s32s33;d18;d19;d20;d21;s16s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s39;/rC:9.0551,.085,0;8.758,1.7944,0;-1.956,7.4608,0;-.3279,8.0606,0;;8.0648,-.0872,0;7.7676,1.6222,0;-2.3035,8.404,0;-.6754,9.0038,0;-.8675,.4975,0;.8675,1.5027,0;-.97,7.2939,0;9.3967,1.0249,0;.8675,.4975,0;7.416,.6806,0;-1.665,9.1803,0;-.8675,1.5027,0;-.6243,6.3555,0;11.1208,1.3246,0;1.7328,-.0038,0;-1.735,2.0001,0;-2.6099,4.5105,0;-.8749,4.5156,0;3.8064,.9336,0;4.1036,-.7757,0;-2.6069,3.5053,0;-.8719,3.5104,0;4.7968,1.1058,0;5.0939,-.6036,0;-1.7439,5.0105,0;3.4648,-.0063,0;10.8242,3.0311,0;12.4503,2.4347,0;-2.9961,10.2884,0;6.4308,.5093,0;0,2.0104,0;-1.7379,3.0001,0;5.4455,.338,0;2.5995,.495,0;11.4651,2.2635,0;.3612,6.1857,0;11.7618,.557,0;1.7313,-1.0038,0;-2.5995,1.4976,0;-2.0107,10.1186,0;9.3761,-.2983,0;8.9308,2.2636,0;-2.2753,7.076,0;.1647,7.975,0;0,-.5,0;7.894,-.5571,0;7.4483,2.007,0;-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;3.3141,1.0207,0;3.8071,1.4336,0;4.273,-1.2462,0;3.6695,-1.0239,0;-3.0994,3.5916,0;-2.7784,3.0356,0;-.6977,3.0417,0;-.38,3.5996,0;4.626,1.5757,0;5.2294,1.3564,0;5.5858,-.6935,0;5.0917,-1.1036,0;-2.066,5.3929,0;3.1422,-.3882,0;10.4404,2.7106,0;11.208,3.3515,0;10.5037,3.4149,0;12.3647,2.9274,0;12.536,1.9421,0;12.943,2.5204,0;-3.081,9.7957,0;-2.9112,10.7812,0;-3.4889,10.3733,0;6.5164,.0167,0;6.3451,1.0019,0;2.6003,.995,0;

Duplicates CHEMBL5189753_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189753_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189753_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189753_p0.sdf

Formula	C₃₅H₄₁N₅O₅
MW	611.74
InChIKey	MJFMCJRNWDTCIF-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	90
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.23
logP	4.1882
PSA	112.15
MR	178.677
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.42022
PM7_Total_Energy_ev	-7259.52048
PM7_Electronic_Energy_ev	-70533.01311
PM7_Dipole_Debye	6.41782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.131
PM7_LUMO_Energy_ev	-1.154
PM7_COSMO_Area_square_ang	631.71
PM7_COSMO_Volue_cubic_ang	740.76
PM7_Electron_Affinity_ev	1.154
PM7_Ionization_Energy_ev	9.131
PM7_Energy_Gap_ev	7.977
PM7_Global_Hardness_ev	3.9885
PM7_Global_Softness_ev	0.2507208223642974
PM7_Chemical_Potential_ev	-5.1425
PM7_Electronigativity_ev	5.1425
PM7_Back_Donation_Energy_ev	-0.997125
PM7_Electrophilicity_ev	3.3151944653378465
OPENEYE_Name	~{N}-[1-[[4-(dimethylcarbamoyl)phenyl]methyl]-4-piperidyl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
SMILES	c1cc(ccc1C(=O)N(C)C)CN2CCC(CC2)NC(=O)c3ccc(nc3)C(=O)N4CCC(CC4)C(=O)c5ccc(cc5)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)C1CCN(CC1)C(=O)c1ccc(cn1)C(=O)NC1CCN(CC1)Cc1ccc(cc1)C(=O)N(C)C
InChI	1/C35H41N5O5/c1-38(2)34(43)27-6-4-24(5-7-27)23-39-18-16-29(17-19-39)37-33(42)28-10-13-31(36-22-28)35(44)40-20-14-26(15-21-40)32(41)25-8-11-30(45-3)12-9-25/h4-13,22,26,29H,14-21,23H2,1-3H3,(H,37,42)/f/h37H
InChI_3D	1S/C35H41N5O5/c1-38(2)34(43)27-6-4-24(5-7-27)23-39-18-16-29(17-19-39)37-33(42)28-10-13-31(36-22-28)35(44)40-20-14-26(15-21-40)32(41)25-8-11-30(45-3)12-9-25/h4-13,22,26,29H,14-21,23H2,1-3H3,(H,37,42)
AuxInfo	1/1/N:32,33,34,6,7,1,2,3,4,5,8,9,10,22,23,24,25,28,29,26,27,11,35,15,12,30,13,14,31,16,17,18,20,19,21,36,39,40,38,37,41,43,42,44,45/E:(1,2)(4,5)(6,7)(8,9)(11,12)(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;s3d4;s1d2;s5d11;s6d7;s8d9;s10;s12;s13;s14;s17;;;;;s22;s23;s24;s25;s18s22s23;s24s25;;;;s15;s11d17;s21s26s27;s28s29s35;s20s31;s19s32s33;d18;d19;d20;d21;s16s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s39;/rC:9.0551,.085,0;8.758,1.7944,0;-1.956,7.4608,0;-.3279,8.0606,0;;8.0648,-.0872,0;7.7676,1.6222,0;-2.3035,8.404,0;-.6754,9.0038,0;-.8675,.4975,0;.8675,1.5027,0;-.97,7.2939,0;9.3967,1.0249,0;.8675,.4975,0;7.416,.6806,0;-1.665,9.1803,0;-.8675,1.5027,0;-.6243,6.3555,0;11.1208,1.3246,0;1.7328,-.0038,0;-1.735,2.0001,0;-2.6099,4.5105,0;-.8749,4.5156,0;3.8064,.9336,0;4.1036,-.7757,0;-2.6069,3.5053,0;-.8719,3.5104,0;4.7968,1.1058,0;5.0939,-.6036,0;-1.7439,5.0105,0;3.4648,-.0063,0;10.8242,3.0311,0;12.4503,2.4347,0;-2.9961,10.2884,0;6.4308,.5093,0;0,2.0104,0;-1.7379,3.0001,0;5.4455,.338,0;2.5995,.495,0;11.4651,2.2635,0;.3612,6.1857,0;11.7618,.557,0;1.7313,-1.0038,0;-2.5995,1.4976,0;-2.0107,10.1186,0;9.3761,-.2983,0;8.9308,2.2636,0;-2.2753,7.076,0;.1647,7.975,0;0,-.5,0;7.894,-.5571,0;7.4483,2.007,0;-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;3.3141,1.0207,0;3.8071,1.4336,0;4.273,-1.2462,0;3.6695,-1.0239,0;-3.0994,3.5916,0;-2.7784,3.0356,0;-.6977,3.0417,0;-.38,3.5996,0;4.626,1.5757,0;5.2294,1.3564,0;5.5858,-.6935,0;5.0917,-1.1036,0;-2.066,5.3929,0;3.1422,-.3882,0;10.4404,2.7106,0;11.208,3.3515,0;10.5037,3.4149,0;12.3647,2.9274,0;12.536,1.9421,0;12.943,2.5204,0;-3.081,9.7957,0;-2.9112,10.7812,0;-3.4889,10.3733,0;6.5164,.0167,0;6.3451,1.0019,0;2.6003,.995,0;
Duplicates	CHEMBL5189753_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189753_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189753_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189753_p0.sdf