CompChem-Database: details for selected entry

CHEMBL5186277_s0_p7 (2528117)

FormulaC69H93N19O8
MW1316.62
InChIKeyHLZOGHWTLMTKFV-HKOOCTCDNA-R
Entry_Date2023-09-01
Net_Charge4
Number_Atoms190
Number_Heavy_Atoms96
Number_Rings6
Number_Bonds195
Rotat_Bonds49
Unbranched_Chain4
Chiral_Centers7
ONatoms27
HB_Donor16
HB_Acceptor8
OpenEye_HB_Donors29
OpenEye_HB_Acceptors8
Lipinski_HB_Donors19
Lipinski_HB_Acceptors27
Lipinski_Violations3
XLogP30
XLogP1.69
logP9.3384
PSA495.82
MR374.511
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol523.85221
PM7_Total_Energy_ev-15600.29833
PM7_Electronic_Energy_ev-269394.4515
PM7_Dipole_Debye124.99765
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-13.037
PM7_LUMO_Energy_ev-8.711
PM7_COSMO_Area_square_ang1139.03
PM7_COSMO_Volue_cubic_ang1675.28
PM7_Electron_Affinity_ev8.711
PM7_Ionization_Energy_ev13.037
PM7_Energy_Gap_ev4.326
PM7_Global_Hardness_ev2.163
PM7_Global_Softness_ev0.4623208506703652
PM7_Chemical_Potential_ev-10.874
PM7_Electronigativity_ev10.874
PM7_Back_Donation_Energy_ev-0.54075
PM7_Electrophilicity_ev27.33330466944059
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-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-azaniumyl-pentanoyl]amino]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)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](NC(=O)[C@H](CCCNC(=[NH2])N)[NH3+])CCCNC(=[NH2])N)CCCNC(=[NH2])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)/p+4/fC69H93N19O8/h70,79-88H,71-78H2/q+4
InChI_3D1S/C69H93N19O8/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/h1-9,14-19,24-35,52-58,79-82H,10-13,20-23,36-42,70-78H2,(H,83,89)(H,84,90)(H,85,91)(H,86,92)(H,87,93)(H,88,94)(H,95,96)/p+1/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:m/E:m/rA:189cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+NNNNN+NNNNNNNNNNOOOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;d44;d45;d46;d47;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;s70;s71;s72;s73;s78;/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;-6.7321,9.4849,0;-1.5,7.8868,0;-2.7321,8.7529,0;-4.2321,8.6189,0;1.232,7.1548,0;2.732,7.2887,0;-8.5981,4.9849,0;.5,13.083,0;-3.5981,3.2529,0;-6.0981,13.1189,0;0,6.0208,0;2.232,8.8868,0;2.732,5.2887,0;-7.7321,7.4849,0;0,10.4849,0;-2.7321,5.7529,0;-5.2321,10.6189,0;-7.7321,8.4849,0;-.5,9.6189,0;-2.7321,6.7529,0;-5.2321,9.6189,0;-7.7321,6.4849,0;.5,11.3509,0;-2.7321,4.7529,0;-5.2321,11.6189,0;0,7.0208,0;-7.7321,9.4849,0;-1,8.7529,0;-2.7321,7.7529,0;-5.2321,8.6189,0;1.732,8.0208,0;2.732,6.2887,0;-9.4641,5.4849,0;-.5,13.083,0;-3.5981,2.2529,0;-6.0981,14.1189,0;-8.5981,3.9849,0;1,13.949,0;-4.4641,3.7529,0;-6.9641,12.6189,0;-7.7321,10.4849,0;-1,7.0208,0;-6.2321,8.6189,0;-1.866,9.2529,0;-3.7321,7.7529,0;.866,8.5208,0;1.732,6.2887,0;-7.7321,5.4849,0;1,12.217,0;-2.7321,3.7529,0;-5.2321,12.6189,0;-.866,8.5208,0;-6.2321,10.3509,0;-2.5,7.8868,0;-3.5981,9.2529,0;-3.7321,9.4849,0;.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;-8.2321,7.4849,0;-7.2321,7.4849,0;-.433,10.7349,0;.433,10.2349,0;-3.2321,5.7529,0;-2.2321,5.7529,0;-4.7321,10.6189,0;-5.7321,10.6189,0;-8.2321,8.4849,0;-7.2321,8.4849,0;-.067,9.3689,0;-.933,9.8689,0;-2.2321,6.7529,0;-3.2321,6.7529,0;-5.7321,9.6189,0;-4.7321,9.6189,0;-8.2321,6.4849,0;-7.2321,6.4849,0;.067,11.6009,0;.933,11.1009,0;-3.2321,4.7529,0;-2.2321,4.7529,0;-5.7321,11.6189,0;-4.7321,11.6189,0;.5,7.0208,0;-8.2321,9.4849,0;-.567,8.5029,0;-2.2321,7.7529,0;-5.2321,8.1189,0;2.1651,7.7708,0;3.232,6.2887,0;-9.4641,5.9849,0;-.75,12.65,0;-3.1651,2.0029,0;-5.6651,14.3689,0;-9.0311,3.7349,0;-8.1651,3.7349,0;.75,14.382,0;1.5,13.949,0;-4.4641,4.2529,0;-4.8971,3.5029,0;-7.3971,12.8689,0;-6.9641,12.1189,0;-8.2321,10.4849,0;-7.2321,10.4849,0;-1.25,6.5878,0;-6.4821,8.1859,0;-1.866,9.7529,0;-3.9821,7.3198,0;.866,9.0208,0;1.482,5.8557,0;-7.299,5.2349,0;1.5,12.217,0;-2.299,3.5029,0;-4.799,12.8689,0;-9.8971,5.2349,0;-.75,13.516,0;-4.0311,2.0029,0;-6.5311,14.3689,0;-7.7321,10.9849,0;
DuplicatesCHEMBL5186277_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186277_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186277_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186277_s0_p7.sdf