CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192081_p0 (2534449)

Formula C₂₉H₃₅N₅O₄

MW 517.63

InChIKey YLFZSOVLOJKOPG-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.57

logP 4.3039

PSA 96.03

MR 153.919

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.15097

PM7_Total_Energy_ev -6145.88561

PM7_Electronic_Energy_ev -63317.48594

PM7_Dipole_Debye 3.48668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.631

PM7_LUMO_Energy_ev -0.494

PM7_COSMO_Area_square_ang 487.85

PM7_COSMO_Volue_cubic_ang 662.65

PM7_Electron_Affinity_ev 0.494

PM7_Ionization_Energy_ev 8.631

PM7_Energy_Gap_ev 8.137

PM7_Global_Hardness_ev 4.0685

PM7_Global_Softness_ev 0.24579083200196633

PM7_Chemical_Potential_ev -4.5625

PM7_Electronigativity_ev 4.5625

PM7_Back_Donation_Energy_ev -1.017125

PM7_Electrophilicity_ev 2.558240905739216

OPENEYE_Name 3-pyridylmethyl ~{N}-[[4-[[2-[4-(2-methoxyethyl)piperazin-1-yl]-5-methyl-benzoyl]amino]phenyl]methyl]carbamate

SMILES c1cc(cnc1)COC(=O)NCc2ccc(cc2)NC(=O)c3cc(ccc3N4CCN(CC4)CCOC)C

Canonical_SMILES COCCN1CCN(CC1)c1ccc(cc1C(=O)Nc1ccc(cc1)CNC(=O)OCc1cccnc1)C

InChI 1/C29H35N5O4/c1-22-5-10-27(34-14-12-33(13-15-34)16-17-37-2)26(18-22)28(35)32-25-8-6-23(7-9-25)20-31-29(36)38-21-24-4-3-11-30-19-24/h3-11,18-19H,12-17,20-21H2,1-2H3,(H,31,36)(H,32,35)/f/h31-32H

InChI_3D 1S/C29H35N5O4/c1-22-5-10-27(34-14-12-33(13-15-34)16-17-37-2)26(18-22)28(35)32-25-8-6-23(7-9-25)20-31-29(36)38-21-24-4-3-11-30-19-24/h3-11,18-19H,12-17,20-21H2,1-2H3,(H,31,36)(H,32,35)

AuxInfo 1/1/N:24,25,1,2,3,4,5,7,8,6,10,22,23,20,21,28,29,9,11,26,27,14,13,15,17,12,16,18,19,30,34,33,32,31,35,36,38,37/E:(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;s5;;s1;;s9;s4d5;s3d9;s2d11;s6d12;s7d8;s12;;;;s20;s21;s14;;s13;s15;;s28;d10s11;s16s20s21;s22s23s28;s17s18;s19s26;d18;d19;s19s27;s25s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s33;s34;/rC:-.8675,.4975,0;;11.2835,4.4824,0;6.0622,1.49,0;6.9275,-.0138,0;10.4152,4.9888,0;6.9335,1.9913,0;7.7988,.4875,0;10.4094,2.9837,0;-.8675,1.5027,0;.8675,1.5027,0;9.5411,3.4901,0;6.0636,.49,0;11.2762,3.4824,0;.8675,.4975,0;9.5396,4.4953,0;7.8062,1.4926,0;8.6744,2.9914,0;3.4648,-.0063,0;8.0351,6.3769,0;7.1611,4.8783,0;7.1669,6.8833,0;6.2929,5.3847,0;12.14,2.9786,0;2.8362,8.4049,0;5.1969,-.0088,0;1.7328,-.0038,0;5.4277,6.8935,0;4.5638,7.3973,0;0,2.0104,0;8.0279,5.3769,0;6.2915,6.3897,0;8.6729,1.9914,0;4.3301,-.5075,0;7.8091,3.4926,0;3.4663,.9937,0;2.5981,-.505,0;3.7,7.9011,0;-1.3001,.2469,0;0,-.5,0;11.718,4.7299,0;5.6292,1.74,0;6.9261,-.5138,0;10.4189,5.4888,0;6.9327,2.4913,0;8.2307,.2356,0;10.4079,2.4837,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.5269,6.287,0;8.2086,6.8458,0;6.8384,4.4964,0;7.4815,4.4945,0;7.4907,7.2643,0;6.8486,7.2689,0;5.8005,5.4718,0;6.1207,4.9153,0;11.8881,2.5467,0;12.3919,3.4105,0;12.5719,2.7267,0;3.0881,8.8368,0;2.5843,7.973,0;2.4043,8.6568,0;5.4463,-.4422,0;4.9475,.4246,0;1.9834,.4289,0;1.4822,-.4364,0;5.1758,6.4616,0;5.6796,7.3254,0;4.8158,7.8292,0;4.3119,6.9654,0;9.1056,1.7408,0;4.3294,-1.0075,0;

Duplicates CHEMBL5192081_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192081_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192081_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192081_p0.sdf

Formula	C₂₉H₃₅N₅O₄
MW	517.63
InChIKey	YLFZSOVLOJKOPG-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.57
logP	4.3039
PSA	96.03
MR	153.919
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.15097
PM7_Total_Energy_ev	-6145.88561
PM7_Electronic_Energy_ev	-63317.48594
PM7_Dipole_Debye	3.48668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.631
PM7_LUMO_Energy_ev	-0.494
PM7_COSMO_Area_square_ang	487.85
PM7_COSMO_Volue_cubic_ang	662.65
PM7_Electron_Affinity_ev	0.494
PM7_Ionization_Energy_ev	8.631
PM7_Energy_Gap_ev	8.137
PM7_Global_Hardness_ev	4.0685
PM7_Global_Softness_ev	0.24579083200196633
PM7_Chemical_Potential_ev	-4.5625
PM7_Electronigativity_ev	4.5625
PM7_Back_Donation_Energy_ev	-1.017125
PM7_Electrophilicity_ev	2.558240905739216
OPENEYE_Name	3-pyridylmethyl ~{N}-[[4-[[2-[4-(2-methoxyethyl)piperazin-1-yl]-5-methyl-benzoyl]amino]phenyl]methyl]carbamate
SMILES	c1cc(cnc1)COC(=O)NCc2ccc(cc2)NC(=O)c3cc(ccc3N4CCN(CC4)CCOC)C
Canonical_SMILES	COCCN1CCN(CC1)c1ccc(cc1C(=O)Nc1ccc(cc1)CNC(=O)OCc1cccnc1)C
InChI	1/C29H35N5O4/c1-22-5-10-27(34-14-12-33(13-15-34)16-17-37-2)26(18-22)28(35)32-25-8-6-23(7-9-25)20-31-29(36)38-21-24-4-3-11-30-19-24/h3-11,18-19H,12-17,20-21H2,1-2H3,(H,31,36)(H,32,35)/f/h31-32H
InChI_3D	1S/C29H35N5O4/c1-22-5-10-27(34-14-12-33(13-15-34)16-17-37-2)26(18-22)28(35)32-25-8-6-23(7-9-25)20-31-29(36)38-21-24-4-3-11-30-19-24/h3-11,18-19H,12-17,20-21H2,1-2H3,(H,31,36)(H,32,35)
AuxInfo	1/1/N:24,25,1,2,3,4,5,7,8,6,10,22,23,20,21,28,29,9,11,26,27,14,13,15,17,12,16,18,19,30,34,33,32,31,35,36,38,37/E:(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;s5;;s1;;s9;s4d5;s3d9;s2d11;s6d12;s7d8;s12;;;;s20;s21;s14;;s13;s15;;s28;d10s11;s16s20s21;s22s23s28;s17s18;s19s26;d18;d19;s19s27;s25s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s33;s34;/rC:-.8675,.4975,0;;11.2835,4.4824,0;6.0622,1.49,0;6.9275,-.0138,0;10.4152,4.9888,0;6.9335,1.9913,0;7.7988,.4875,0;10.4094,2.9837,0;-.8675,1.5027,0;.8675,1.5027,0;9.5411,3.4901,0;6.0636,.49,0;11.2762,3.4824,0;.8675,.4975,0;9.5396,4.4953,0;7.8062,1.4926,0;8.6744,2.9914,0;3.4648,-.0063,0;8.0351,6.3769,0;7.1611,4.8783,0;7.1669,6.8833,0;6.2929,5.3847,0;12.14,2.9786,0;2.8362,8.4049,0;5.1969,-.0088,0;1.7328,-.0038,0;5.4277,6.8935,0;4.5638,7.3973,0;0,2.0104,0;8.0279,5.3769,0;6.2915,6.3897,0;8.6729,1.9914,0;4.3301,-.5075,0;7.8091,3.4926,0;3.4663,.9937,0;2.5981,-.505,0;3.7,7.9011,0;-1.3001,.2469,0;0,-.5,0;11.718,4.7299,0;5.6292,1.74,0;6.9261,-.5138,0;10.4189,5.4888,0;6.9327,2.4913,0;8.2307,.2356,0;10.4079,2.4837,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.5269,6.287,0;8.2086,6.8458,0;6.8384,4.4964,0;7.4815,4.4945,0;7.4907,7.2643,0;6.8486,7.2689,0;5.8005,5.4718,0;6.1207,4.9153,0;11.8881,2.5467,0;12.3919,3.4105,0;12.5719,2.7267,0;3.0881,8.8368,0;2.5843,7.973,0;2.4043,8.6568,0;5.4463,-.4422,0;4.9475,.4246,0;1.9834,.4289,0;1.4822,-.4364,0;5.1758,6.4616,0;5.6796,7.3254,0;4.8158,7.8292,0;4.3119,6.9654,0;9.1056,1.7408,0;4.3294,-1.0075,0;
Duplicates	CHEMBL5192081_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192081_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192081_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192081_p0.sdf