CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188443_p7 (2530422)

Formula C₃₃H₄₃N₆O₆

MW 619.74

InChIKey IOBFLPJBWXJNAY-DMHQCCRBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 88

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 91

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 12

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.14

logP 5.6297

PSA 135.56

MR 180.161

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.66672

PM7_Total_Energy_ev -7516.84065

PM7_Electronic_Energy_ev -81944.93068

PM7_Dipole_Debye 13.44142

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.949

PM7_LUMO_Energy_ev -3.456

PM7_COSMO_Area_square_ang 577.86

PM7_COSMO_Volue_cubic_ang 775.93

PM7_Electron_Affinity_ev 3.456

PM7_Ionization_Energy_ev 10.949

PM7_Energy_Gap_ev 7.493

PM7_Global_Hardness_ev 3.7465

PM7_Global_Softness_ev 0.2669157880688643

PM7_Chemical_Potential_ev -7.2025

PM7_Electronigativity_ev 7.2025

PM7_Back_Donation_Energy_ev -0.936625

PM7_Electrophilicity_ev 6.923262545042039

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

SMILES c1cc(cnc1)COC(=O)NCc2ccc(cc2)NC(=O)c3cc(ccc3N4CC[NH+](CC4)CCOC)NC(=O)OC(C)(C)C

Canonical_SMILES COCC[NH+]1CCN(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)/p+1/fC33H43N6O6/h35-38H/q+1

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)/p+1

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:88nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/rC:-.8675,.4975,0;;6.0622,1.49,0;6.9275,-.0138,0;10.4086,4.9927,0;6.9335,1.9913,0;7.7988,.4875,0;11.2791,4.4901,0;10.4116,2.9875,0;-.8675,1.5027,0;.8675,1.5027,0;9.5411,3.4901,0;6.0636,.49,0;.8675,.4975,0;9.544,4.4902,0;7.8062,1.4926,0;11.2851,3.485,0;8.6744,2.9914,0;13.0171,3.485,0;3.4648,-.0063,0;7.1638,4.8628,0;8.0312,6.3651,0;6.2934,5.3653,0;7.1608,6.8677,0;15.6152,3.985,0;14.2492,4.351,0;15.2492,2.6189,0;1.6113,5.5364,0;5.1969,-.0088,0;1.7328,-.0038,0;4.5648,6.063,0;3.5803,5.8875,0;14.7492,3.485,0;0,2.0104,0;8.0285,5.3652,0;6.2876,6.3702,0;8.6729,1.9914,0;12.1511,2.985,0;4.3301,-.5075,0;7.8091,3.4926,0;13.0171,4.485,0;3.4663,.9937,0;2.5981,-.505,0;13.8831,2.985,0;2.5958,5.712,0;-1.3001,.2469,0;0,-.5,0;5.6292,1.74,0;6.9261,-.5138,0;10.4079,5.4927,0;6.9327,2.4913,0;8.2307,.2356,0;11.7114,4.7414,0;10.4102,2.4875,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.4859,4.4803,0;6.8428,4.4794,0;8.2027,6.8348,0;8.5235,6.2774,0;6.1233,4.8951,0;5.8007,5.4502,0;6.8409,7.2519,0;7.4829,7.2501,0;15.8652,3.5519,0;15.3652,4.418,0;16.0482,4.235,0;14.6822,4.601,0;13.8162,4.101,0;13.9992,4.784,0;14.8162,2.3689,0;15.6822,2.8689,0;15.4992,2.1859,0;1.6991,5.0442,0;1.5236,6.0286,0;1.1191,5.4486,0;4.9475,.4246,0;5.4463,-.4422,0;1.4822,-.4364,0;1.9834,.4289,0;4.477,6.5553,0;4.6525,5.5708,0;3.6681,5.3953,0;3.4925,6.3797,0;9.1056,1.7408,0;12.1511,2.485,0;4.3294,-1.0075,0;6.1175,6.8404,0;

Duplicates CHEMBL5188443_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188443_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188443_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188443_p7.sdf

Formula	C₃₃H₄₃N₆O₆
MW	619.74
InChIKey	IOBFLPJBWXJNAY-DMHQCCRBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	88
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	91
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	12
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.14
logP	5.6297
PSA	135.56
MR	180.161
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.66672
PM7_Total_Energy_ev	-7516.84065
PM7_Electronic_Energy_ev	-81944.93068
PM7_Dipole_Debye	13.44142
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.949
PM7_LUMO_Energy_ev	-3.456
PM7_COSMO_Area_square_ang	577.86
PM7_COSMO_Volue_cubic_ang	775.93
PM7_Electron_Affinity_ev	3.456
PM7_Ionization_Energy_ev	10.949
PM7_Energy_Gap_ev	7.493
PM7_Global_Hardness_ev	3.7465
PM7_Global_Softness_ev	0.2669157880688643
PM7_Chemical_Potential_ev	-7.2025
PM7_Electronigativity_ev	7.2025
PM7_Back_Donation_Energy_ev	-0.936625
PM7_Electrophilicity_ev	6.923262545042039
OPENEYE_Name	3-pyridylmethyl ~{N}-[[4-[[5-(~{tert}-butoxycarbonylamino)-2-[4-(2-methoxyethyl)piperazin-4-ium-1-yl]benzoyl]amino]phenyl]methyl]carbamate
SMILES	c1cc(cnc1)COC(=O)NCc2ccc(cc2)NC(=O)c3cc(ccc3N4CC[NH+](CC4)CCOC)NC(=O)OC(C)(C)C
Canonical_SMILES	COCC[NH+]1CCN(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)/p+1/fC33H43N6O6/h35-38H/q+1
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)/p+1
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:88nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/rC:-.8675,.4975,0;;6.0622,1.49,0;6.9275,-.0138,0;10.4086,4.9927,0;6.9335,1.9913,0;7.7988,.4875,0;11.2791,4.4901,0;10.4116,2.9875,0;-.8675,1.5027,0;.8675,1.5027,0;9.5411,3.4901,0;6.0636,.49,0;.8675,.4975,0;9.544,4.4902,0;7.8062,1.4926,0;11.2851,3.485,0;8.6744,2.9914,0;13.0171,3.485,0;3.4648,-.0063,0;7.1638,4.8628,0;8.0312,6.3651,0;6.2934,5.3653,0;7.1608,6.8677,0;15.6152,3.985,0;14.2492,4.351,0;15.2492,2.6189,0;1.6113,5.5364,0;5.1969,-.0088,0;1.7328,-.0038,0;4.5648,6.063,0;3.5803,5.8875,0;14.7492,3.485,0;0,2.0104,0;8.0285,5.3652,0;6.2876,6.3702,0;8.6729,1.9914,0;12.1511,2.985,0;4.3301,-.5075,0;7.8091,3.4926,0;13.0171,4.485,0;3.4663,.9937,0;2.5981,-.505,0;13.8831,2.985,0;2.5958,5.712,0;-1.3001,.2469,0;0,-.5,0;5.6292,1.74,0;6.9261,-.5138,0;10.4079,5.4927,0;6.9327,2.4913,0;8.2307,.2356,0;11.7114,4.7414,0;10.4102,2.4875,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.4859,4.4803,0;6.8428,4.4794,0;8.2027,6.8348,0;8.5235,6.2774,0;6.1233,4.8951,0;5.8007,5.4502,0;6.8409,7.2519,0;7.4829,7.2501,0;15.8652,3.5519,0;15.3652,4.418,0;16.0482,4.235,0;14.6822,4.601,0;13.8162,4.101,0;13.9992,4.784,0;14.8162,2.3689,0;15.6822,2.8689,0;15.4992,2.1859,0;1.6991,5.0442,0;1.5236,6.0286,0;1.1191,5.4486,0;4.9475,.4246,0;5.4463,-.4422,0;1.4822,-.4364,0;1.9834,.4289,0;4.477,6.5553,0;4.6525,5.5708,0;3.6681,5.3953,0;3.4925,6.3797,0;9.1056,1.7408,0;12.1511,2.485,0;4.3294,-1.0075,0;6.1175,6.8404,0;
Duplicates	CHEMBL5188443_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188443_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188443_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188443_p7.sdf