CompChem-Database: details for selected entry

CHEMBL5197025_s0_p0 (2539876)

FormulaC69H89N19O8
MW1312.59
InChIKeyDLMRNCHZQBERCN-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
XLogP0.54
logP9.6659
PSA485.52
MR366.556
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-163.53209
PM7_Total_Energy_ev-15575.92557
PM7_Electronic_Energy_ev-273572.25667
PM7_Dipole_Debye5.19886
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.327
PM7_LUMO_Energy_ev-0.373
PM7_COSMO_Area_square_ang1063.6
PM7_COSMO_Volue_cubic_ang1650.51
PM7_Electron_Affinity_ev0.373
PM7_Ionization_Energy_ev8.327
PM7_Energy_Gap_ev7.954
PM7_Global_Hardness_ev3.977
PM7_Global_Softness_ev0.25144581342720645
PM7_Chemical_Potential_ev-4.35
PM7_Electronigativity_ev4.35
PM7_Back_Donation_Energy_ev-0.99425
PM7_Electrophilicity_ev2.378991702288157
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]-3,3-diphenyl-propanoyl]amino]-3,3-diphenyl-propanoyl]amino]-3,3-diphenyl-propanoic acid
SMILESc1ccc(cc1)C(c2ccccc2)C(C(=O)NC(C(=O)NC(C(=O)O)C(c3ccccc3)c4ccccc4)C(c5ccccc5)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(c1ccccc1)c1ccccc1)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)N)CCCNC(=N)N)CCCNC(=N)N
InChI1/C69H89N19O8/c70-49(35-19-39-79-66(71)72)59(89)83-50(36-20-40-80-67(73)74)60(90)84-51(37-21-41-81-68(75)76)61(91)85-52(38-22-42-82-69(77)78)62(92)86-56(53(43-23-7-1-8-24-43)44-25-9-2-10-26-44)63(93)87-57(54(45-27-11-3-12-28-45)46-29-13-4-14-30-46)64(94)88-58(65(95)96)55(47-31-15-5-16-32-47)48-33-17-6-18-34-48/h1-18,23-34,49-58H,19-22,35-42,70H2,(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/c70-49(35-19-39-79-66(71)72)59(89)83-50(36-20-40-80-67(73)74)60(90)84-51(37-21-41-81-68(75)76)61(91)85-52(38-22-42-82-69(77)78)62(92)86-56(53(43-23-7-1-8-24-43)44-25-9-2-10-26-44)63(93)87-57(54(45-27-11-3-12-28-45)46-29-13-4-14-30-46)64(94)88-58(65(95)96)55(47-31-15-5-16-32-47)48-33-17-6-18-34-48/h1-18,23-34,49-58H,19-22,35-42,70H2,(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)/t49-,50-,51-,52-,56-,57-,58-/m0/s1
AuxInfo1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,48,49,50,51,19,20,21,22,23,24,25,26,27,28,29,30,52,53,54,55,56,57,58,59,31,32,33,34,35,36,63,64,65,66,60,61,62,67,68,69,37,38,39,40,41,42,43,44,45,46,47,78,70,74,71,75,72,76,73,77,85,86,87,88,79,80,81,82,83,84,89,90,91,92,93,94,95,96/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(23,24,25,26)(27,28,29,30)(31,32,33,34)(43,44)(45,46)(47,48)(71,72)(73,74)(75,76)(77,78)(95,96)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,48,49,50,51,19,20,21,22,23,24,25,26,27,28,29,30,52,53,54,55,56,57,58,59,31,32,33,34,35,36,63,64,65,66,60,61,62,67,68,69,37,38,39,40,41,42,43,44,45,46,47,78,70,74,71,75,72,76,73,77,85,86,87,88,79,80,81,82,83,84,89,90,91,92,93,94,96,95/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(23,24,25,26)(27,28,29,30)(31,32,33,34)(43,44)(45,46)(47,48)/rA:185cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;;;;;;;;;;;;;;;s48;s49;s50;s51;s48;s49;s50;s51;s31s32;s33s34;s35s36;s37s52;s38s53;s39s54;s40s55;s41s60;s42s61;s43s62;w44;w45;w46;w47;s44;s45;s46;s47;s63;s37s64;s38s65;s39s66;s40s67;s41s68;s42s69;s44s56;s45s57;s46s58;s47s59;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;s28;s29;s30;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;s61;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:;-3.0104,3.7604,0;6.1226,7.8727,0;4.7462,2.7359,0;-3.7425,6.4925,0;-.7321,10.2529,0;-.8675,.4975,0;.8675,.4975,0;-2.5129,2.8929,0;-2.5129,4.6279,0;6.1255,6.8726,0;5.258,8.3752,0;3.7462,2.7329,0;5.2488,3.6004,0;-3.245,7.36,0;-3.245,5.625,0;.1354,9.7554,0;-1.5996,9.7554,0;-.8675,1.5027,0;.8675,1.5027,0;-1.5077,2.8929,0;-1.5077,4.6279,0;5.255,6.37,0;4.3875,7.8726,0;3.2436,3.6035,0;4.7462,4.471,0;-2.2398,7.36,0;-2.2398,5.625,0;.1354,8.7502,0;-1.5996,8.7501,0;0,2.0104,0;-1,3.7604,0;4.3816,6.8675,0;3.741,4.4769,0;-1.7321,6.4925,0;-.7321,8.2425,0;2.7321,-5.2396,0;3.5981,-2.7396,0;2.7321,-.2396,0;1.866,2.2604,0;2,3.7604,0;1.134,4.9925,0;1.2679,6.4925,0;3.5981,-10.7396,0;8.0981,-4.6056,0;-1.7679,-2.1056,0;6.366,.3944,0;2.7321,-8.2396,0;5.5981,-3.7396,0;.7321,-1.2396,0;3.866,1.2604,0;2.7321,-7.2396,0;4.5981,-3.7396,0;1.7321,-1.2396,0;2.866,1.2604,0;2.7321,-9.2396,0;6.5981,-3.7396,0;-.2679,-1.2396,0;4.866,1.2604,0;0,3.7604,0;2.866,5.9925,0;-.7321,6.4925,0;2.7321,-6.2396,0;3.5981,-3.7396,0;2.7321,-1.2396,0;1.866,1.2604,0;1,3.7604,0;2,5.4925,0;.2679,6.4925,0;4.4641,-10.2396,0;7.5981,-5.4716,0;-1.2679,-2.9717,0;5.866,-.4716,0;3.5981,-11.7396,0;9.0981,-4.6056,0;-2.7679,-2.1056,0;7.366,.3944,0;1.7321,-6.2396,0;3.5981,-4.7396,0;2.7321,-2.2396,0;1.866,.2604,0;1,2.7604,0;2.5,4.6264,0;.2679,5.4925,0;2.7321,-10.2396,0;7.5981,-3.7396,0;-1.2679,-1.2396,0;5.866,1.2604,0;1.866,-4.7396,0;4.4641,-2.2396,0;3.5981,.2604,0;2.7321,2.7604,0;2.5,2.8944,0;1.134,3.9925,0;1.7679,5.6264,0;1.7679,7.3585,0;0,-.5,0;-3.5104,3.7604,0;6.5556,8.1227,0;4.9962,2.3028,0;-4.2425,6.4925,0;-.7321,10.7529,0;-1.3001,.2469,0;1.3001,.2469,0;-2.7635,2.4602,0;-2.7635,5.0605,0;6.5589,6.6233,0;5.2588,8.8752,0;3.4968,2.2996,0;5.7488,3.5997,0;-3.4956,7.7926,0;-3.4956,5.1923,0;.5681,10.006,0;-2.0322,10.006,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.259,2.4592,0;-1.259,5.0616,0;5.2565,5.87,0;3.9552,8.1239,0;2.7436,3.602,0;4.9974,4.9033,0;-1.991,7.7937,0;-1.991,5.1912,0;.5692,8.5014,0;-2.0333,8.5014,0;2.2321,-8.2396,0;3.2321,-8.2396,0;5.5981,-4.2396,0;5.5981,-3.2396,0;.7321,-.7396,0;.7321,-1.7396,0;3.866,.7604,0;3.866,1.7604,0;3.2321,-7.2396,0;2.2321,-7.2396,0;4.5981,-4.2396,0;4.5981,-3.2396,0;1.7321,-1.7396,0;1.7321,-.7396,0;2.866,.7604,0;2.866,1.7604,0;3.2321,-9.2396,0;2.2321,-9.2396,0;6.5981,-4.2396,0;6.5981,-3.2396,0;-.2679,-1.7396,0;-.2679,-.7396,0;4.866,.7604,0;4.866,1.7604,0;0,4.2604,0;2.616,6.4255,0;-.7321,5.9925,0;3.2321,-6.2396,0;3.0981,-3.7396,0;3.2321,-1.2396,0;1.366,1.2604,0;1,4.2604,0;1.75,5.9255,0;.2679,6.9925,0;4.4641,-9.7396,0;7.8481,-5.9047,0;-.7679,-2.9717,0;5.366,-.4716,0;4.0311,-11.9896,0;3.1651,-11.9896,0;9.3481,-5.0386,0;9.3481,-4.1726,0;-3.0179,-1.6726,0;-3.0179,-2.5386,0;7.616,.8274,0;7.616,-.0386,0;1.4821,-5.8066,0;1.4821,-6.6726,0;4.0311,-4.9896,0;2.299,-2.4896,0;1.433,.0104,0;.567,2.5104,0;3,4.6264,0;-.1651,5.2425,0;2.299,-10.4896,0;7.8481,-3.3066,0;-1.5179,-.8066,0;6.116,1.6934,0;2.2679,7.3585,0;
DuplicatesCHEMBL5197025_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197025_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197025_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197025_s0_p0.sdf