CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188443_p0 (2530421)

Formula C₃₃H₄₂N₆O₆

MW 618.73

InChIKey IOBFLPJBWXJNAY-RFRUAJOMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 90

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 12

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.14

logP 5.4155

PSA 134.36

MR 179.199

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.40234

PM7_Total_Energy_ev -7509.3312

PM7_Electronic_Energy_ev -80637.42837

PM7_Dipole_Debye 1.79949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.535

PM7_LUMO_Energy_ev -0.623

PM7_COSMO_Area_square_ang 587.37

PM7_COSMO_Volue_cubic_ang 777.12

PM7_Electron_Affinity_ev 0.623

PM7_Ionization_Energy_ev 8.535

PM7_Energy_Gap_ev 7.912

PM7_Global_Hardness_ev 3.956

PM7_Global_Softness_ev 0.2527805864509606

PM7_Chemical_Potential_ev -4.579

PM7_Electronigativity_ev 4.579

PM7_Back_Donation_Energy_ev -0.989

PM7_Electrophilicity_ev 2.6500557381193124

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

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

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

InChI 1/C33H42N6O6/c1-33(2,3)45-32(42)37-27-11-12-29(39-16-14-38(15-17-39)18-19-43-4)28(20-27)30(40)36-26-9-7-24(8-10-26)22-35-31(41)44-23-25-6-5-13-34-21-25/h5-13,20-21H,14-19,22-23H2,1-4H3,(H,35,41)(H,36,40)(H,37,42)/f/h35-37H

InChI_3D 1S/C33H42N6O6/c1-33(2,3)45-32(42)37-27-11-12-29(39-16-14-38(15-17-39)18-19-43-4)28(20-27)30(40)36-26-9-7-24(8-10-26)22-35-31(41)44-23-25-6-5-13-34-21-25/h5-13,20-21H,14-19,22-23H2,1-4H3,(H,35,41)(H,36,40)(H,37,42)

AuxInfo 1/1/N:25,26,27,28,1,2,3,4,6,7,8,5,10,23,24,21,22,31,32,9,11,29,30,13,14,16,17,12,15,18,20,19,33,34,39,37,38,36,35,40,42,41,45,43,44/E:(1,2,3)(7,8)(9,10)(14,15)(16,17)/F:m/E:m/rA:87nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;d5;;s1;;s9;s3d4;s2d11;s5d12;s6d7;s8d9;s12;;;;;s21;s22;;;;;s13;s14;;s31;s25s26s27;d10s11;s15s21s22;s23s24s31;s16s18;s17s19;s20s29;d18;d19;d20;s20s30;s19s33;s28s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s37;s38;s39;/rC:-.8675,.4975,0;;6.9275,-.0138,0;6.0622,1.49,0;12.14,1.9838,0;7.7988,.4875,0;6.9335,1.9913,0;12.1429,2.989,0;10.4079,2.9941,0;-.8675,1.5027,0;.8675,1.5027,0;10.405,1.9889,0;6.0636,.49,0;.8675,.4975,0;11.271,1.4889,0;7.8062,1.4926,0;11.2768,3.4992,0;9.5382,1.4901,0;12.1472,4.9967,0;3.4648,-.0063,0;10.3971,-.7562,0;12.1319,-.7613,0;10.3942,-1.7613,0;12.129,-1.7663,0;13.8851,6.9917,0;12.5201,7.3617,0;13.5151,5.6267,0;11.2485,-6.2713,0;5.1969,-.0088,0;1.7328,-.0038,0;11.2572,-3.2713,0;11.2543,-4.2713,0;13.0176,6.4942,0;0,2.0104,0;11.2659,-.2611,0;11.2601,-2.2713,0;8.6729,1.9914,0;11.2797,4.4992,0;4.3301,-.5075,0;9.5368,.4901,0;13.0118,4.4942,0;3.4663,.9937,0;2.5981,-.505,0;12.1501,5.9967,0;11.2514,-5.2713,0;-1.3001,.2469,0;0,-.5,0;6.9261,-.5138,0;5.6292,1.74,0;12.5719,1.732,0;8.2307,.2356,0;6.9327,2.4913,0;12.5773,3.2365,0;9.9749,3.244,0;-1.3012,1.7514,0;1.3012,1.7514,0;10.2283,-.2856,0;9.9044,-.8412,0;12.6241,-.8491,0;12.3034,-.2916,0;9.9022,-1.6721,0;10.22,-2.23,0;12.3004,-2.236,0;12.6215,-1.68,0;13.6363,7.4254,0;14.1338,6.558,0;14.3188,7.2404,0;12.9538,7.6104,0;12.0864,7.1129,0;12.2714,7.7954,0;13.0813,5.378,0;13.7638,5.193,0;13.9488,5.8755,0;10.7485,-6.2699,0;11.7485,-6.2728,0;11.247,-6.7713,0;4.9475,.4246,0;5.4463,-.4422,0;1.9834,.4289,0;1.4822,-.4364,0;11.7572,-3.2728,0;10.7572,-3.2699,0;10.7543,-4.2699,0;11.7543,-4.2728,0;8.6736,2.4914,0;10.8475,4.7505,0;4.3294,-1.0075,0;

Duplicates CHEMBL5188443_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188443_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188443_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188443_p0.sdf

Formula	C₃₃H₄₂N₆O₆
MW	618.73
InChIKey	IOBFLPJBWXJNAY-RFRUAJOMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	90
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	12
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.14
logP	5.4155
PSA	134.36
MR	179.199
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.40234
PM7_Total_Energy_ev	-7509.3312
PM7_Electronic_Energy_ev	-80637.42837
PM7_Dipole_Debye	1.79949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.535
PM7_LUMO_Energy_ev	-0.623
PM7_COSMO_Area_square_ang	587.37
PM7_COSMO_Volue_cubic_ang	777.12
PM7_Electron_Affinity_ev	0.623
PM7_Ionization_Energy_ev	8.535
PM7_Energy_Gap_ev	7.912
PM7_Global_Hardness_ev	3.956
PM7_Global_Softness_ev	0.2527805864509606
PM7_Chemical_Potential_ev	-4.579
PM7_Electronigativity_ev	4.579
PM7_Back_Donation_Energy_ev	-0.989
PM7_Electrophilicity_ev	2.6500557381193124
OPENEYE_Name	3-pyridylmethyl ~{N}-[[4-[[5-(~{tert}-butoxycarbonylamino)-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate
SMILES	c1cc(cnc1)COC(=O)NCc2ccc(cc2)NC(=O)c3cc(ccc3N4CCN(CC4)CCOC)NC(=O)OC(C)(C)C
Canonical_SMILES	COCCN1CCN(CC1)c1ccc(cc1C(=O)Nc1ccc(cc1)CNC(=O)OCc1cccnc1)NC(=O)OC(C)(C)C
InChI	1/C33H42N6O6/c1-33(2,3)45-32(42)37-27-11-12-29(39-16-14-38(15-17-39)18-19-43-4)28(20-27)30(40)36-26-9-7-24(8-10-26)22-35-31(41)44-23-25-6-5-13-34-21-25/h5-13,20-21H,14-19,22-23H2,1-4H3,(H,35,41)(H,36,40)(H,37,42)/f/h35-37H
InChI_3D	1S/C33H42N6O6/c1-33(2,3)45-32(42)37-27-11-12-29(39-16-14-38(15-17-39)18-19-43-4)28(20-27)30(40)36-26-9-7-24(8-10-26)22-35-31(41)44-23-25-6-5-13-34-21-25/h5-13,20-21H,14-19,22-23H2,1-4H3,(H,35,41)(H,36,40)(H,37,42)
AuxInfo	1/1/N:25,26,27,28,1,2,3,4,6,7,8,5,10,23,24,21,22,31,32,9,11,29,30,13,14,16,17,12,15,18,20,19,33,34,39,37,38,36,35,40,42,41,45,43,44/E:(1,2,3)(7,8)(9,10)(14,15)(16,17)/F:m/E:m/rA:87nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;d5;;s1;;s9;s3d4;s2d11;s5d12;s6d7;s8d9;s12;;;;;s21;s22;;;;;s13;s14;;s31;s25s26s27;d10s11;s15s21s22;s23s24s31;s16s18;s17s19;s20s29;d18;d19;d20;s20s30;s19s33;s28s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s37;s38;s39;/rC:-.8675,.4975,0;;6.9275,-.0138,0;6.0622,1.49,0;12.14,1.9838,0;7.7988,.4875,0;6.9335,1.9913,0;12.1429,2.989,0;10.4079,2.9941,0;-.8675,1.5027,0;.8675,1.5027,0;10.405,1.9889,0;6.0636,.49,0;.8675,.4975,0;11.271,1.4889,0;7.8062,1.4926,0;11.2768,3.4992,0;9.5382,1.4901,0;12.1472,4.9967,0;3.4648,-.0063,0;10.3971,-.7562,0;12.1319,-.7613,0;10.3942,-1.7613,0;12.129,-1.7663,0;13.8851,6.9917,0;12.5201,7.3617,0;13.5151,5.6267,0;11.2485,-6.2713,0;5.1969,-.0088,0;1.7328,-.0038,0;11.2572,-3.2713,0;11.2543,-4.2713,0;13.0176,6.4942,0;0,2.0104,0;11.2659,-.2611,0;11.2601,-2.2713,0;8.6729,1.9914,0;11.2797,4.4992,0;4.3301,-.5075,0;9.5368,.4901,0;13.0118,4.4942,0;3.4663,.9937,0;2.5981,-.505,0;12.1501,5.9967,0;11.2514,-5.2713,0;-1.3001,.2469,0;0,-.5,0;6.9261,-.5138,0;5.6292,1.74,0;12.5719,1.732,0;8.2307,.2356,0;6.9327,2.4913,0;12.5773,3.2365,0;9.9749,3.244,0;-1.3012,1.7514,0;1.3012,1.7514,0;10.2283,-.2856,0;9.9044,-.8412,0;12.6241,-.8491,0;12.3034,-.2916,0;9.9022,-1.6721,0;10.22,-2.23,0;12.3004,-2.236,0;12.6215,-1.68,0;13.6363,7.4254,0;14.1338,6.558,0;14.3188,7.2404,0;12.9538,7.6104,0;12.0864,7.1129,0;12.2714,7.7954,0;13.0813,5.378,0;13.7638,5.193,0;13.9488,5.8755,0;10.7485,-6.2699,0;11.7485,-6.2728,0;11.247,-6.7713,0;4.9475,.4246,0;5.4463,-.4422,0;1.9834,.4289,0;1.4822,-.4364,0;11.7572,-3.2728,0;10.7572,-3.2699,0;10.7543,-4.2699,0;11.7543,-4.2728,0;8.6736,2.4914,0;10.8475,4.7505,0;4.3294,-1.0075,0;
Duplicates	CHEMBL5188443_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188443_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188443_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188443_p0.sdf