CompChem-Database: details for selected entry

CHEMBL5191924_s0_p7 (2534273)

FormulaC63H80N15O7
MW1159.42
InChIKeyLACGSKXGRSTBKT-CYZWIVBQNA-Q
Entry_Date2023-09-01
Net_Charge3
Number_Atoms166
Number_Heavy_Atoms85
Number_Rings6
Number_Bonds171
Rotat_Bonds41
Unbranched_Chain4
Chiral_Centers6
ONatoms22
HB_Donor13
HB_Acceptor7
OpenEye_HB_Donors23
OpenEye_HB_Acceptors7
Lipinski_HB_Donors15
Lipinski_HB_Acceptors22
Lipinski_Violations3
XLogP30
XLogP3.43
logP8.7943
PSA402.65
MR332.605
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol329.11388
PM7_Total_Energy_ev-13657.03825
PM7_Electronic_Energy_ev-229389.76003
PM7_Dipole_Debye51.90039
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-13.04
PM7_LUMO_Energy_ev-7.582
PM7_COSMO_Area_square_ang942.48
PM7_COSMO_Volue_cubic_ang1480.47
PM7_Electron_Affinity_ev7.582
PM7_Ionization_Energy_ev13.04
PM7_Energy_Gap_ev5.458
PM7_Global_Hardness_ev2.729
PM7_Global_Softness_ev0.36643459142543056
PM7_Chemical_Potential_ev-10.311
PM7_Electronigativity_ev10.311
PM7_Back_Donation_Energy_ev-0.68225
PM7_Electrophilicity_ev19.479062110663246
OPENEYE_Name(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-azaniumyl-pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoate
SMILESc1ccc(cc1)c2ccc(cc2)CC(C(=O)NC(C(=O)NC(C(=O)[O-])Cc3ccc(cc3)c4ccccc4)Cc5ccc(cc5)c6ccccc6)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCCNC(=[NH2+])N)[NH3+]
Canonical_SMILESNC(=[NH2])NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)c1ccccc1)Cc1ccc(cc1)c1ccccc1)Cc1ccc(cc1)c1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=[NH2])N)[NH3+])CCCNC(=[NH2])N
InChI1/C63H77N15O7/c64-49(19-10-34-71-61(65)66)55(79)74-50(20-11-35-72-62(67)68)56(80)75-51(21-12-36-73-63(69)70)57(81)76-52(37-40-22-28-46(29-23-40)43-13-4-1-5-14-43)58(82)77-53(38-41-24-30-47(31-25-41)44-15-6-2-7-16-44)59(83)78-54(60(84)85)39-42-26-32-48(33-27-42)45-17-8-3-9-18-45/h1-9,13-18,22-33,49-54H,10-12,19-21,34-39,64H2,(H,74,79)(H,75,80)(H,76,81)(H,77,82)(H,78,83)(H,84,85)(H4,65,66,71)(H4,67,68,72)(H4,69,70,73)/p+3/fC63H80N15O7/h64,71-78H,65-70H2/q+3
InChI_3D1S/C63H80N15O7/c64-49(19-10-34-71-61(65)66)55(79)74-50(20-11-35-72-62(67)68)56(80)75-51(21-12-36-73-63(69)70)57(81)76-52(37-40-22-28-46(29-23-40)43-13-4-1-5-14-43)58(82)77-53(38-41-24-30-47(31-25-41)44-15-6-2-7-16-44)59(83)78-54(60(84)85)39-42-26-32-48(33-27-42)45-17-8-3-9-18-45/h1-9,13-18,22-33,49-54,71-73H,10-12,19-21,34-39,64-70H2,(H,74,79)(H,75,80)(H,76,81)(H,77,82)(H,78,83)(H,84,85)/p+1/t49-,50-,51-,52-,53-,54-/m0/s1
AuxInfo1/1/N:1,2,3,4,5,6,7,8,9,49,51,50,10,11,12,13,14,15,52,54,53,22,23,24,25,26,27,16,17,18,19,20,21,55,57,56,46,47,48,34,35,36,28,29,30,31,32,33,59,61,60,58,62,63,38,40,39,37,41,42,43,45,44,70,64,67,66,69,65,68,76,78,77,72,73,71,74,75,80,82,81,79,83,84,85/E:(4,5)(6,7)(8,9)(13,14)(15,16)(17,18)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)(65,66)(67,68)(69,70)(84,85)/F:m/E:m/rA:165cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+NNNN+NNNNNNNNOOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;;;;;;;d16;s17;d18;s19;d20;s21;d10s11;d12s13;d14s15;s16d17s28;s18d19s29;s20d21s30;s22d23;s24d25;s26d27;;;;;;;;;;s34;s35;s36;;;;s49;s50;s51;s49;s50;s51;s37s46;s38s52;s39s53;s40s54;s41s47;s42s48;d43;d44;d45;s43;s44;s45;s59;s39s58;s38s61;s40s60;s37s62;s41s63;s43s55;s44s56;s45s57;d37;d38;d39;d40;d41;d42;s42;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;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;s59;s60;s61;s62;s63;s64;s65;s66;s67;s67;s68;s68;s69;s69;s70;s70;s71;s72;s73;s74;s75;s76;s77;s78;s64;s65;s66;s70;/rC:;5.6174,14.7505,0;9.5029,5.2888,0;-.8675,.4975,0;.8675,.4975,0;6.12,13.8859,0;4.6174,14.7534,0;9.0054,6.1562,0;9.0054,4.4212,0;-.8675,1.5027,0;.8675,1.5027,0;5.6174,13.0154,0;4.1148,13.8829,0;8.0001,6.1562,0;8.0002,4.4212,0;-.8675,3.5079,0;.8675,3.5079,0;4.6148,11.2788,0;3.1122,12.1463,0;5.9949,6.1562,0;5.995,4.4212,0;-.8675,4.5131,0;.8675,4.5131,0;4.1122,10.4083,0;2.6096,11.2758,0;4.9897,6.1562,0;4.9898,4.4212,0;0,2.0104,0;4.6122,13.0095,0;7.4924,5.2887,0;0,3.0104,0;4.1122,12.1434,0;6.4924,5.2887,0;0,5.0208,0;3.107,10.4024,0;4.482,5.2887,0;0,8.0208,0;-5.3301,9.2529,0;-1.5,7.8868,0;-2.7321,8.7529,0;1.232,7.1548,0;2.732,7.2887,0;-4.6962,14.083,0;.5,13.083,0;-6.5981,5.7887,0;0,6.0208,0;2.232,8.8868,0;2.732,5.2887,0;-5.1962,11.4849,0;0,10.4849,0;-4.5981,7.5208,0;-5.6962,10.6189,0;-.5,9.6189,0;-4.0981,8.3868,0;-4.6962,12.3509,0;.5,11.3509,0;-5.0981,6.6548,0;0,7.0208,0;-6.1962,9.7529,0;-1,8.7529,0;-3.5981,9.2529,0;1.732,8.0208,0;2.732,6.2887,0;-5.6962,14.083,0;-.5,13.083,0;-7.0981,4.9227,0;-4.1962,14.949,0;1,13.949,0;-7.0981,6.6548,0;-6.6962,8.8868,0;-1,7.0208,0;-4.4641,9.7529,0;-1.866,9.2529,0;.866,8.5208,0;1.732,6.2887,0;-4.1962,13.217,0;1,12.217,0;-5.5981,5.7887,0;-.866,8.5208,0;-5.3301,8.2529,0;-2.5,7.8868,0;-2.7321,7.7529,0;.232,7.1548,0;1.866,7.7887,0;3.5981,7.7887,0;0,-.5,0;5.8674,15.1835,0;10.0029,5.2888,0;-1.3001,.2469,0;1.3001,.2469,0;6.62,13.8866,0;4.368,15.1868,0;9.256,6.5889,0;9.256,3.9886,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.8687,12.5831,0;3.6148,13.8844,0;7.7514,6.59,0;7.7514,3.9875,0;-1.3001,3.2573,0;1.3001,3.2573,0;5.1148,11.2796,0;2.8629,12.5797,0;6.2456,6.5889,0;6.2456,3.9886,0;-1.3012,4.7618,0;1.3012,4.7618,0;4.3635,9.976,0;2.1096,11.2773,0;4.741,6.59,0;4.741,3.9875,0;.5,6.0208,0;-.5,6.0208,0;2.6651,8.6368,0;1.799,9.1368,0;2.232,5.2887,0;2.732,4.7887,0;-5.6292,11.7349,0;-4.7631,11.2349,0;-.433,10.7349,0;.433,10.2349,0;-5.0311,7.7708,0;-4.1651,7.2708,0;-6.1292,10.8689,0;-5.2631,10.3689,0;-.067,9.3689,0;-.933,9.8689,0;-4.5311,8.6368,0;-3.6651,8.1368,0;-5.1292,12.6009,0;-4.2631,12.1009,0;.067,11.6009,0;.933,11.1009,0;-5.5311,6.9048,0;-4.6651,6.4048,0;.5,7.0208,0;-6.6292,10.0029,0;-.567,8.5029,0;-3.3481,9.6859,0;2.1651,7.7708,0;3.232,6.2887,0;-5.9462,13.65,0;-.75,12.65,0;-6.8481,4.4897,0;-4.4462,15.382,0;-3.6962,14.949,0;.75,14.382,0;1.5,13.949,0;-7.5981,6.6548,0;-6.8481,7.0878,0;-7.1292,9.1368,0;-6.2631,8.6368,0;-1.25,6.5878,0;-4.4641,10.2529,0;-1.866,9.7529,0;.866,9.0208,0;1.482,5.8557,0;-3.6962,13.217,0;1.5,12.217,0;-5.3481,5.3557,0;-5.9462,14.516,0;-.75,13.516,0;-7.5981,4.9227,0;-6.9462,8.4538,0;
DuplicatesCHEMBL5191924_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191924_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191924_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191924_s0_p7.sdf