CompChem-Database: details for selected entry

CHEMBL5186277_s0_p0 (2528116)

FormulaC69H89N19O8
MW1312.59
InChIKeyHLZOGHWTLMTKFV-FDIUCJCENA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms185
Number_Heavy_Atoms96
Number_Rings6
Number_Bonds190
Rotat_Bonds49
Unbranched_Chain4
Chiral_Centers7
ONatoms27
HB_Donor16
HB_Acceptor8
OpenEye_HB_Donors25
OpenEye_HB_Acceptors12
Lipinski_HB_Donors20
Lipinski_HB_Acceptors27
Lipinski_Violations3
XLogP30
XLogP0.98
logP9.8987
PSA485.52
MR369.403
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-178.38682
PM7_Total_Energy_ev-15576.88453
PM7_Electronic_Energy_ev-279088.22666
PM7_Dipole_Debye8.58553
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.852
PM7_LUMO_Energy_ev-0.548
PM7_COSMO_Area_square_ang1035.39
PM7_COSMO_Volue_cubic_ang1675.18
PM7_Electron_Affinity_ev0.548
PM7_Ionization_Energy_ev8.852
PM7_Energy_Gap_ev8.304
PM7_Global_Hardness_ev4.152
PM7_Global_Softness_ev0.24084778420038536
PM7_Chemical_Potential_ev-4.7
PM7_Electronigativity_ev4.7
PM7_Back_Donation_Energy_ev-1.038
PM7_Electrophilicity_ev2.660163776493256
OPENEYE_Name(2~{S})-2-[[(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]-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)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](NC(=O)[C@H](CCCNC(=N)N)N)CCCNC(=N)N)CCCNC(=N)N
InChI1/C69H89N19O8/c70-52(20-10-36-79-66(71)72)59(89)83-53(21-11-37-80-67(73)74)60(90)84-54(22-12-38-81-68(75)76)61(91)85-55(23-13-39-82-69(77)78)62(92)86-56(40-43-24-30-49(31-25-43)46-14-4-1-5-15-46)63(93)87-57(41-44-26-32-50(33-27-44)47-16-6-2-7-17-47)64(94)88-58(65(95)96)42-45-28-34-51(35-29-45)48-18-8-3-9-19-48/h1-9,14-19,24-35,52-58H,10-13,20-23,36-42,70H2,(H,83,89)(H,84,90)(H,85,91)(H,86,92)(H,87,93)(H,88,94)(H,95,96)(H4,71,72,79)(H4,73,74,80)(H4,75,76,81)(H4,77,78,82)/f/h71,73,75,77,79-88,95H,72,74,76,78H2
InChI_3D1S/C69H89N19O8/c70-52(20-10-36-79-66(71)72)59(89)83-53(21-11-37-80-67(73)74)60(90)84-54(22-12-38-81-68(75)76)61(91)85-55(23-13-39-82-69(77)78)62(92)86-56(40-43-24-30-49(31-25-43)46-14-4-1-5-15-46)63(93)87-57(41-44-26-32-50(33-27-44)47-16-6-2-7-17-47)64(94)88-58(65(95)96)42-45-28-34-51(35-29-45)48-18-8-3-9-19-48/h1-9,14-19,24-35,52-58H,10-13,20-23,36-42,70H2,(H,83,89)(H,84,90)(H,85,91)(H,86,92)(H,87,93)(H,88,94)(H,95,96)(H4,71,72,79)(H4,73,74,80)(H4,75,76,81)(H4,77,78,82)/t52-,53-,54-,55-,56-,57-,58-/m0/s1
AuxInfo1/1/N:1,2,3,4,5,6,7,8,9,51,54,53,52,10,11,12,13,14,15,55,58,57,56,22,23,24,25,26,27,16,17,18,19,20,21,59,62,61,60,48,49,50,34,35,36,28,29,30,31,32,33,64,67,66,65,63,68,69,38,41,40,39,37,42,43,44,47,46,45,78,70,74,73,77,72,76,71,75,85,88,87,86,80,82,81,79,83,84,90,93,92,91,89,94,95,96/E:(4,5)(6,7)(8,9)(14,15)(16,17)(18,19)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)(71,72)(73,74)(75,76)(77,78)(95,96)/F:1,2,3,4,5,6,7,8,9,51,54,53,52,10,11,12,13,14,15,55,58,57,56,22,23,24,25,26,27,16,17,18,19,20,21,59,62,61,60,48,49,50,34,35,36,28,29,30,31,32,33,64,67,66,65,63,68,69,38,41,40,39,37,42,43,44,47,46,45,78,70,74,73,77,72,76,71,75,85,88,87,86,80,82,81,79,83,84,90,93,92,91,89,94,96,95/E:(4,5)(6,7)(8,9)(14,15)(16,17)(18,19)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)/rA:185cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;;;;s51;s52;s53;s54;s51;s52;s53;s54;s37s48;s38s55;s39s56;s40s57;s41s58;s42s49;s43s50;w44;w45;w46;w47;s44;s45;s46;s47;s64;s39s63;s38s67;s40s65;s41s66;s37s68;s42s69;s44s59;s45s60;s46s61;s47s62;d37;d38;d39;d40;d41;d42;d43;s43;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;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;s64;s65;s66;s67;s68;s69;s70;s71;s72;s73;s74;s74;s75;s75;s76;s76;s77;s77;s78;s78;s79;s80;s81;s82;s83;s84;s85;s86;s87;s88;s96;/rC:;-6.9048,10.2708,0;10.3868,11.1368,0;-.8675,.4975,0;.8675,.4975,0;-6.4073,11.1383,0;-6.4073,9.4033,0;9.8893,10.2693,0;9.8893,12.0043,0;-.8675,1.5027,0;.8675,1.5027,0;-5.4021,11.1383,0;-5.4021,9.4033,0;8.8841,10.2693,0;8.8841,12.0043,0;-.8675,3.5079,0;.8675,3.5079,0;-3.3969,11.1383,0;-3.3969,9.4033,0;6.8789,10.2693,0;6.8789,12.0043,0;-.8675,4.5131,0;.8675,4.5131,0;-2.3917,11.1383,0;-2.3917,9.4033,0;5.8737,10.2693,0;5.8737,12.0043,0;0,2.0104,0;-4.8944,10.2708,0;8.3764,11.1368,0;0,3.0104,0;-3.8944,10.2708,0;7.3764,11.1368,0;0,5.0208,0;-1.884,10.2708,0;5.366,11.1368,0;0,8.7708,0;3,5.7708,0;1.5,8.6368,0;.134,8.0029,0;.7679,6.6368,0;1.866,10.2708,0;3.366,12.1368,0;8.1962,7.7708,0;-.5,13.833,0;-4.1962,4.5029,0;4.268,2.3067,0;0,6.7708,0;-.134,10.2708,0;4.366,11.1368,0;5.5981,7.2708,0;0,11.2349,0;-2.4641,6.5029,0;2.2679,4.0388,0;4.732,6.7708,0;.5,10.3689,0;-1.5981,7.0029,0;1.7679,4.9048,0;6.4641,7.7708,0;-.5,12.1009,0;-3.3301,6.0029,0;2.7679,3.1727,0;0,7.7708,0;3.866,6.2708,0;1,9.5029,0;-.7321,7.5029,0;1.2679,5.7708,0;.866,10.2708,0;3.366,11.1368,0;8.1962,6.7708,0;-1,14.699,0;-5.0622,4.0029,0;4.7679,3.1727,0;9.0622,8.2708,0;.5,13.833,0;-3.3301,4.0029,0;4.768,1.4407,0;4.366,5.4048,0;1,7.7708,0;2.134,6.2708,0;.134,9.0029,0;-.2321,6.6368,0;.866,9.2708,0;2.366,11.1368,0;7.3301,8.2708,0;-1,12.967,0;-4.1962,5.5029,0;3.2679,2.3067,0;-.866,9.2708,0;3,4.7708,0;2.5,8.6368,0;1,7.5029,0;1.2679,7.5029,0;2.366,9.4048,0;4.232,12.6368,0;2.5,12.6368,0;0,-.5,0;-7.4048,10.2708,0;10.8868,11.1368,0;-1.3001,.2469,0;1.3001,.2469,0;-6.6579,11.5709,0;-6.6579,8.9706,0;10.14,9.8367,0;10.14,12.437,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.1534,11.572,0;-5.1534,8.9695,0;8.6354,9.8356,0;8.6354,12.4381,0;-1.3001,3.2573,0;1.3001,3.2573,0;-3.6475,11.5709,0;-3.6475,8.9706,0;7.1296,9.8367,0;7.1296,12.437,0;-1.3012,4.7618,0;1.3012,4.7618,0;-2.143,11.572,0;-2.143,8.9695,0;5.625,9.8356,0;5.625,12.4381,0;-.5,6.7708,0;.5,6.7708,0;-.134,10.7708,0;-.134,9.7708,0;4.366,10.6368,0;4.366,11.6368,0;5.8481,6.8378,0;5.3481,7.7038,0;.433,11.4849,0;-.433,10.9849,0;-2.2141,6.0698,0;-2.7141,6.9359,0;2.701,4.2888,0;1.8349,3.7888,0;4.482,7.2038,0;4.982,6.3378,0;.933,10.6189,0;.067,10.1189,0;-1.8481,7.4359,0;-1.3481,6.5698,0;1.3349,4.6548,0;2.201,5.1548,0;6.7141,7.3378,0;6.2141,8.2038,0;-.067,12.3509,0;-.933,11.8509,0;-3.0801,5.5698,0;-3.5801,6.4359,0;3.201,3.4227,0;2.3349,2.9227,0;-.5,7.7708,0;3.616,6.7038,0;1.433,9.7529,0;-.9821,7.9359,0;.8349,5.5208,0;.866,10.7708,0;3.366,10.6368,0;7.7631,6.5208,0;-.75,15.132,0;-5.4952,4.2529,0;4.5179,3.6057,0;9.4952,8.0208,0;9.0622,8.7708,0;.75,14.266,0;.75,13.4,0;-3.3301,3.5029,0;-2.8971,4.2529,0;5.268,1.4407,0;4.518,1.0077,0;4.116,4.9718,0;4.866,5.4048,0;1.25,7.3378,0;2.134,6.7708,0;-.299,9.2529,0;-.4821,6.2038,0;1.299,9.0208,0;2.116,11.5698,0;7.3301,8.7708,0;-1.5,12.967,0;-4.6292,5.7529,0;3.018,1.8737,0;2.5,13.1368,0;
DuplicatesCHEMBL5186277_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186277_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186277_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186277_s0_p0.sdf