CompChem-Database: details for selected entry

CHEMBL5191924_s0_p0 (2534272)

FormulaC63H77N15O7
MW1156.4
InChIKeyLACGSKXGRSTBKT-HJEFOOPVNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms162
Number_Heavy_Atoms85
Number_Rings6
Number_Bonds167
Rotat_Bonds41
Unbranched_Chain4
Chiral_Centers6
ONatoms22
HB_Donor13
HB_Acceptor7
OpenEye_HB_Donors20
OpenEye_HB_Acceptors10
Lipinski_HB_Donors16
Lipinski_HB_Acceptors22
Lipinski_Violations3
XLogP30
XLogP2.72
logP9.5688
PSA394.52
MR328.459
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-147.06826
PM7_Total_Energy_ev-13637.86494
PM7_Electronic_Energy_ev-222390.61479
PM7_Dipole_Debye2.4897
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.617
PM7_LUMO_Energy_ev-0.528
PM7_COSMO_Area_square_ang948.66
PM7_COSMO_Volue_cubic_ang1491.49
PM7_Electron_Affinity_ev0.528
PM7_Ionization_Energy_ev8.617
PM7_Energy_Gap_ev8.089
PM7_Global_Hardness_ev4.0445
PM7_Global_Softness_ev0.2472493509704537
PM7_Chemical_Potential_ev-4.5725
PM7_Electronigativity_ev4.5725
PM7_Back_Donation_Energy_ev-1.011125
PM7_Electrophilicity_ev2.5847145815304735
OPENEYE_Name(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-amino-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESc1ccc(cc1)c2ccc(cc2)CC(C(=O)NC(C(=O)NC(C(=O)O)Cc3ccc(cc3)c4ccccc4)Cc5ccc(cc5)c6ccccc6)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)N
Canonical_SMILESNC(=N)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(=N)N)N)CCCNC(=N)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)/f/h65,67,69,71-78,84H,66,68,70H2
InChI_3D1S/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)/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:1,2,3,4,5,6,7,8,9,49,51,50,10,11,12,13,14,15,52,54,53,22,23,24,25,26,27,16,17,18,19,20,21,55,57,56,46,47,48,34,35,36,28,29,30,31,32,33,59,61,60,58,62,63,38,40,39,37,41,42,43,45,44,70,64,67,66,69,65,68,76,78,77,72,73,71,74,75,80,82,81,79,83,85,84/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)/rA:162cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;w43;w44;w45;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;s85;/rC:;-5.6175,14.7505,0;-9.5029,5.2887,0;-.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;-8.0002,6.1562,0;-8.0002,4.4212,0;-.8675,3.5079,0;.8675,3.5079,0;-4.6148,11.2788,0;-3.1122,12.1463,0;-5.995,6.1562,0;-5.995,4.4212,0;-.8675,4.5131,0;.8675,4.5131,0;-4.1122,10.4083,0;-2.6096,11.2758,0;-4.9898,6.1562,0;-4.9898,4.4212,0;0,2.0104,0;-4.6123,13.0094,0;-7.4925,5.2887,0;0,3.0104,0;-4.1123,12.1434,0;-6.4925,5.2887,0;0,5.0208,0;-3.1071,10.4024,0;-4.4821,5.2887,0;0,8.0208,0;4.4641,10.7529,0;1.5,7.8868,0;2.732,8.7529,0;-1.2321,7.1548,0;-2.7321,7.2887,0;8.7942,14.2529,0;-.5,13.083,0;5.0981,4.9227,0;0,6.0208,0;-2.2321,8.8868,0;-2.7321,5.2887,0;7.0622,12.2529,0;0,10.4849,0;4.5981,7.5208,0;6.1962,11.7529,0;.5,9.6189,0;4.0981,8.3868,0;7.9282,12.7529,0;-.5,11.3509,0;5.0981,6.6548,0;0,7.0208,0;5.3301,11.2529,0;1,8.7529,0;3.5981,9.2529,0;-1.7321,8.0208,0;-2.7321,6.2887,0;7.9282,14.7529,0;.5,13.083,0;4.0981,4.9227,0;9.6603,14.7529,0;-1,13.949,0;5.5981,4.0567,0;4.8301,12.1189,0;1,7.0208,0;4.4641,9.7529,0;1.866,9.2529,0;-.866,8.5208,0;-1.7321,6.2887,0;8.7942,13.2529,0;-1,12.217,0;5.5981,5.7887,0;.866,8.5208,0;3.5981,11.2529,0;2.5,7.8868,0;2.732,7.7529,0;-.2321,7.1548,0;-1.866,7.7887,0;-3.5981,7.7887,0;0,-.5,0;-5.8675,15.1835,0;-10.0029,5.2887,0;-1.3001,.2469,0;1.3001,.2469,0;-6.62,13.8866,0;-4.3681,15.1868,0;-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;-2.2321,5.2887,0;-2.7321,4.7887,0;6.8122,12.6859,0;7.3122,11.8198,0;.433,10.7349,0;-.433,10.2349,0;4.1651,7.2708,0;5.0311,7.7708,0;6.4462,11.3198,0;5.9462,12.1859,0;.067,9.3689,0;.933,9.8689,0;4.5311,8.6368,0;3.6651,8.1368,0;7.6782,13.1859,0;8.1782,12.3198,0;-.067,11.6009,0;-.933,11.1009,0;4.6651,6.4048,0;5.5311,6.9048,0;-.5,7.0208,0;5.5801,10.8198,0;.567,8.5029,0;3.3481,9.6859,0;-2.1651,7.7708,0;-3.2321,6.2887,0;7.4952,14.5029,0;.75,12.65,0;3.8481,5.3557,0;9.6603,15.2529,0;10.0933,14.5029,0;-.75,14.382,0;-1.5,13.949,0;5.3481,3.6237,0;6.0981,4.0567,0;5.0801,12.5519,0;4.3301,12.1189,0;1.25,6.5878,0;4.8971,9.5029,0;1.866,9.7529,0;-.866,9.0208,0;-1.4821,5.8557,0;9.2272,13.0029,0;-1.5,12.217,0;6.0981,5.7887,0;-3.5981,8.2887,0;
DuplicatesCHEMBL5191924_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191924_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191924_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191924_s0_p0.sdf