CompChem-Database: details for selected entry

CHEMBL5189732_p7 (2531847)

FormulaC75H106N13O9
MW1333.74
InChIKeyDWZOUCKBYDHFNB-BVTFUREPNA-S
Entry_Date2023-09-01
Net_Charge5
Number_Atoms204
Number_Heavy_Atoms97
Number_Rings6
Number_Bonds209
Rotat_Bonds52
Unbranched_Chain5
Chiral_Centers8
ONatoms22
HB_Donor14
HB_Acceptor9
OpenEye_HB_Donors25
OpenEye_HB_Acceptors9
Lipinski_HB_Donors13
Lipinski_HB_Acceptors22
Lipinski_Violations4
XLogP30
XLogP7.49
logP3.3687
PSA406.84
MR383.083
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol666.82017
PM7_Total_Energy_ev-15679.69323
PM7_Electronic_Energy_ev-294780.27186
PM7_Dipole_Debye90.2759
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-15.858
PM7_LUMO_Energy_ev-9.33
PM7_COSMO_Area_square_ang1138.38
PM7_COSMO_Volue_cubic_ang1733.33
PM7_Electron_Affinity_ev9.33
PM7_Ionization_Energy_ev15.858
PM7_Energy_Gap_ev6.528
PM7_Global_Hardness_ev3.264
PM7_Global_Softness_ev0.30637254901960786
PM7_Chemical_Potential_ev-12.594
PM7_Electronigativity_ev12.594
PM7_Back_Donation_Energy_ev-0.816
PM7_Electrophilicity_ev24.29669669117647
OPENEYE_Name(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-2,6-bis(azaniumyl)hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3,3-diphenyl-propanoyl]amino]-3,3-diphenyl-propanoyl]amino]-3,3-diphenyl-propanoate
SMILESc1ccc(cc1)C(c2ccccc2)C(C(=O)NC(C(=O)NC(C(=O)[O-])C(c3ccccc3)c4ccccc4)C(c5ccccc5)c6ccccc6)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])[NH3+]
Canonical_SMILES[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)O)CCCC[NH3+])NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])[NH3+])CCCC[NH3+])CCCC[NH3+]
InChI1/C75H101N13O9/c76-46-24-19-41-57(81)68(89)82-58(42-20-25-47-77)69(90)83-59(43-21-26-48-78)70(91)84-60(44-22-27-49-79)71(92)85-61(45-23-28-50-80)72(93)86-65(62(51-29-7-1-8-30-51)52-31-9-2-10-32-52)73(94)87-66(63(53-33-11-3-12-34-53)54-35-13-4-14-36-54)74(95)88-67(75(96)97)64(55-37-15-5-16-38-55)56-39-17-6-18-40-56/h1-18,29-40,57-67H,19-28,41-50,76-81H2,(H,82,89)(H,83,90)(H,84,91)(H,85,92)(H,86,93)(H,87,94)(H,88,95)(H,96,97)/p+5/fC75H106N13O9/h76-88H/q+5
InChI_3D1S/C75H101N13O9/c76-46-24-19-41-57(81)68(89)82-58(42-20-25-47-77)69(90)83-59(43-21-26-48-78)70(91)84-60(44-22-27-49-79)71(92)85-61(45-23-28-50-80)72(93)86-65(62(51-29-7-1-8-30-51)52-31-9-2-10-32-52)73(94)87-66(63(53-33-11-3-12-34-53)54-35-13-4-14-36-54)74(95)88-67(75(96)97)64(55-37-15-5-16-38-55)56-39-17-6-18-40-56/h1-18,29-40,57-67H,19-28,41-50,76-81H2,(H,82,89)(H,83,90)(H,84,91)(H,85,92)(H,86,93)(H,87,94)(H,88,95)(H,96,97)/p+6/t57-,58-,59-,60-,61-,65-,66-,67-/m0/s1
AuxInfo1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,45,46,47,48,49,50,51,52,53,54,19,20,21,22,23,24,25,26,27,28,29,30,55,56,57,58,59,60,61,62,63,64,31,32,33,34,35,36,68,69,70,71,72,65,66,67,73,74,75,37,38,39,40,41,42,43,44,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(29,30,31,32)(33,34,35,36)(37,38,39,40)(51,52)(53,54)(55,56)(96,97)/F:m/E:m/rA:203cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+N+NNNNNNNOOOOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s1;d2;s2;d3;s3;d4;s4;d5;s5;d6;s6;s7;d8;s9;d10;s11;d12;s13;d14;s15;d16;s17;d18;d19s20;d21s22;d23s24;d25s26;d27s28;d29s30;;;;;;;;;;;;;;s45;s46;s47;s48;s49;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s31s32;s33s34;s35s36;s37s55;s38s56;s39s57;s40s58;s41s59;s42s65;s43s66;s44s67;s60;s61;s62;s63;s64;s68;s37s69;s38s70;s39s71;s40s72;s41s73;s42s74;s43s75;d37;d38;d39;d40;d41;d42;d43;d44;s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;s66;s67;s68;s69;s70;s71;s72;s73;s74;s75;s76;s76;s77;s77;s78;s78;s79;s79;s80;s80;s81;s81;s82;s83;s84;s85;s86;s87;s88;s76;s77;s78;s79;s80;s81;/rC:;3.0104,3.7604,0;-3.5,-1.866,0;-7.2604,1.8944,0;-9.1264,5.3944,0;-5.366,9.1548,0;-.8675,.4975,0;.8675,.4975,0;2.5129,2.8929,0;2.5129,4.6279,0;-4.3675,-1.3685,0;-2.6325,-1.3685,0;-6.7629,2.7619,0;-6.7629,1.0269,0;-8.6289,6.2619,0;-8.6289,4.5269,0;-4.4985,8.6573,0;-6.2335,8.6573,0;-.8675,1.5027,0;.8675,1.5027,0;1.5077,2.8929,0;1.5077,4.6279,0;-4.3675,-.3633,0;-2.6325,-.3633,0;-5.7577,2.7619,0;-5.7577,1.0269,0;-7.6237,6.2619,0;-7.6237,4.5269,0;-4.4985,7.6521,0;-6.2335,7.6521,0;0,2.0104,0;1,3.7604,0;-3.5,.1444,0;-5.25,1.8944,0;-7.116,5.3944,0;-5.366,7.1444,0;1.4019,10.2604,0;1.2679,8.7604,0;-.2321,6.8944,0;-.366,5.3944,0;-1.866,5.2604,0;-2,3.7604,0;-3.5,3.8944,0;-4.366,6.3944,0;3.4019,11.2604,0;4.2679,8.7604,0;-.2321,9.8944,0;2.634,5.3944,0;-1.866,8.2604,0;4.4019,11.2604,0;5.2679,8.7604,0;-.2321,10.8944,0;3.634,5.3944,0;-1.866,9.2604,0;2.4019,11.2604,0;3.2679,8.7604,0;-.2321,8.8944,0;1.634,5.3944,0;-1.866,7.2604,0;5.4019,11.2604,0;6.2679,8.7604,0;-.2321,11.8944,0;4.634,5.3944,0;-1.866,10.2604,0;0,3.7604,0;-3.5,1.8944,0;-5.366,5.3944,0;1.4019,11.2604,0;2.2679,8.7604,0;-.2321,7.8944,0;.634,5.3944,0;-1.866,6.2604,0;-1,3.7604,0;-3.5,2.8944,0;-4.366,5.3944,0;6.4019,11.2604,0;7.2679,8.7604,0;-.2321,12.8944,0;5.634,5.3944,0;-1.866,11.2604,0;1.4019,12.2604,0;2.2679,9.7604,0;.7679,7.8944,0;.634,6.3944,0;-.866,6.2604,0;-1,4.7604,0;-2.5,2.8944,0;-4.366,4.3944,0;.5359,9.7604,0;.7679,9.6264,0;-1.0981,6.3944,0;-.866,4.5283,0;-2.7321,4.7604,0;-2.5,4.6264,0;-2.634,4.3944,0;-3.5,6.8944,0;-5.2321,6.8944,0;0,-.5,0;3.5104,3.7604,0;-3.5,-2.366,0;-7.7604,1.8944,0;-9.6264,5.3944,0;-5.366,9.6548,0;-1.3001,.2469,0;1.3001,.2469,0;2.7635,2.4603,0;2.7635,5.0606,0;-4.8001,-1.6192,0;-2.1999,-1.6192,0;-7.0135,3.1945,0;-7.0135,.5942,0;-8.8796,6.6945,0;-8.8796,4.0942,0;-4.0659,8.9079,0;-6.6662,8.9079,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.259,2.4592,0;1.259,5.0616,0;-4.8012,-.1146,0;-2.1988,-.1146,0;-5.509,3.1956,0;-5.509,.5931,0;-7.375,6.6956,0;-7.375,4.0931,0;-4.0648,7.4034,0;-6.6673,7.4034,0;3.4019,11.7604,0;3.4019,10.7604,0;4.2679,9.2604,0;4.2679,8.2604,0;-.7321,9.8944,0;.2679,9.8944,0;2.634,4.8944,0;2.634,5.8944,0;-2.366,8.2604,0;-1.366,8.2604,0;4.4019,11.7604,0;4.4019,10.7604,0;5.2679,9.2604,0;5.2679,8.2604,0;.2679,10.8944,0;-.7321,10.8944,0;3.634,5.8944,0;3.634,4.8944,0;-2.366,9.2604,0;-1.366,9.2604,0;2.4019,11.7604,0;2.4019,10.7604,0;3.2679,8.2604,0;3.2679,9.2604,0;-.7321,8.8944,0;.2679,8.8944,0;1.634,4.8944,0;1.634,5.8944,0;-2.366,7.2604,0;-1.366,7.2604,0;5.4019,11.7604,0;5.4019,10.7604,0;6.2679,9.2604,0;6.2679,8.2604,0;.2679,11.8944,0;-.7321,11.8944,0;4.634,5.8944,0;4.634,4.8944,0;-2.366,10.2604,0;-1.366,10.2604,0;0,4.2604,0;-3,1.8944,0;-5.366,4.8944,0;.9019,11.2604,0;2.2679,8.2604,0;-.7321,7.8944,0;.634,4.8944,0;-2.366,6.2604,0;-1,3.2604,0;-4,2.8944,0;-3.866,5.3944,0;6.4019,11.7604,0;6.4019,10.7604,0;7.2679,9.2604,0;7.2679,8.2604,0;.2679,12.8944,0;-.7321,12.8944,0;5.634,5.8944,0;5.634,4.8944,0;-2.366,11.2604,0;-1.366,11.2604,0;1.9019,12.2604,0;.9019,12.2604,0;2.701,10.0104,0;1.0179,7.4614,0;1.067,6.6444,0;-.616,6.6934,0;-.567,5.0104,0;-2.25,2.4614,0;-4.799,4.1444,0;6.9019,11.2604,0;7.7679,8.7604,0;-.2321,13.3944,0;6.134,5.3944,0;-1.866,11.7604,0;1.4019,12.7604,0;
DuplicatesCHEMBL5189732_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189732_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189732_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189732_p7.sdf