CompChem-Database: details for selected entry

CHEMBL5189148_s0_p0 (2531197)

FormulaC57H114N32O12
MW1439.74
InChIKeyCAGINMFQYFMCTE-ZAYUQOPXNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms215
Number_Heavy_Atoms101
Number_Rings0
Number_Bonds214
Rotat_Bonds71
Unbranched_Chain5
Chiral_Centers10
ONatoms44
HB_Donor26
HB_Acceptor12
OpenEye_HB_Donors41
OpenEye_HB_Acceptors21
Lipinski_HB_Donors32
Lipinski_HB_Acceptors44
Lipinski_Violations3
XLogP30
XLogP-12.45
logP2.1917
PSA781
MR373.109
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-448.98948
PM7_Total_Energy_ev-18044.05914
PM7_Electronic_Energy_ev-299174.7447
PM7_Dipole_Debye11.7909
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.994
PM7_LUMO_Energy_ev-0.276
PM7_COSMO_Area_square_ang1342.18
PM7_COSMO_Volue_cubic_ang1838.09
PM7_Electron_Affinity_ev0.276
PM7_Ionization_Energy_ev7.994
PM7_Energy_Gap_ev7.718
PM7_Global_Hardness_ev3.859
PM7_Global_Softness_ev0.2591344908007256
PM7_Chemical_Potential_ev-4.135
PM7_Electronigativity_ev4.135
PM7_Back_Donation_Energy_ev-0.96475
PM7_Electrophilicity_ev2.215369914485618
OPENEYE_Name(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[2-[[[(2~{S})-2-acetamido-5-guanidino-pentanoyl]amino]-(3-guanidinopropyl)amino]acetyl]amino]propanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-6-amino-hexanoyl]amino]-6-amino-~{N}-[(1~{S})-1-[[(1~{R},2~{R})-1-carbamoyl-2-hydroxy-propyl]carbamoyl]-4-guanidino-butyl]hexanamide
SMILESC(=O)(C)NC(C(=O)NN(CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)C(C)O)CCCNC(=N)N)CCCCN)CCCCN)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)C)CCCNC(=N)N)CCCNC(=N)N
Canonical_SMILESNCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N)[C@H](O)C)CCCNC(=N)N)CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CN(NC(=O)[C@@H](NC(=O)C)CCCNC(=N)N)CCCNC(=N)N)C)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N
InChI1/C57H114N32O12/c1-31(79-41(92)30-89(29-13-28-78-57(71)72)88-51(101)40(80-33(3)91)20-12-27-77-56(69)70)44(94)81-36(16-8-23-73-52(61)62)47(97)84-38(18-10-25-75-54(65)66)49(99)85-37(17-9-24-74-53(63)64)48(98)83-34(14-4-6-21-58)45(95)82-35(15-5-7-22-59)46(96)86-39(19-11-26-76-55(67)68)50(100)87-42(32(2)90)43(60)93/h31-32,34-40,42,90H,4-30,58-59H2,1-3H3,(H2,60,93)(H,79,92)(H,80,91)(H,81,94)(H,82,95)(H,83,98)(H,84,97)(H,85,99)(H,86,96)(H,87,100)(H,88,101)(H4,61,62,73)(H4,63,64,74)(H4,65,66,75)(H4,67,68,76)(H4,69,70,77)(H4,71,72,78)/f/h61,63,65,67,69,71,73-88H,60,62,64,66,68,70,72H2
InChI_3D1S/C57H114N32O12/c1-31(79-41(92)30-89(29-13-28-78-57(71)72)88-51(101)40(80-33(3)91)20-12-27-77-56(69)70)44(94)81-36(16-8-23-73-52(61)62)47(97)84-38(18-10-25-75-54(65)66)49(99)85-37(17-9-24-74-53(63)64)48(98)83-34(14-4-6-21-58)45(95)82-35(15-5-7-22-59)46(96)86-39(19-11-26-76-55(67)68)50(100)87-42(32(2)90)43(60)93/h31-32,34-40,42,90H,4-30,58-59H2,1-3H3,(H2,60,93)(H,79,92)(H,80,91)(H,81,94)(H,82,95)(H,83,98)(H,84,97)(H,85,99)(H,86,96)(H,87,100)(H,88,101)(H4,61,62,73)(H4,63,64,74)(H4,65,66,75)(H4,67,68,76)(H4,69,70,77)(H4,71,72,78)/t31-,32+,34-,35-,36-,37-,38-,39-,40-,42+/m0/s1
AuxInfo1/1/N:19,20,18,23,22,25,24,28,27,29,26,30,38,32,31,35,34,36,33,37,40,39,43,42,44,41,45,46,47,21,49,57,1,52,51,54,53,55,50,56,2,48,3,4,7,6,9,8,10,5,11,14,13,15,12,16,17,72,71,64,60,67,59,66,61,68,58,65,62,69,63,70,85,84,86,83,87,88,74,73,76,78,79,81,80,77,75,82,89,101,90,91,92,93,96,95,98,97,99,94,100/E:(61,62)(63,64)(65,66)(67,68)(69,70)(71,72)/F:m/rA:215cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;s1;;;s2;;;s22;s23;;;;;;s22;s23;s26;s27;s28;s29;s30;;s24;s25;s26;s27;s28;s29;s30;s38;s38;s3;s4s19;s5s33;s6s31;s7s32;s8s34;s9s35;s10s36;s11s37;s20s48;w12;w13;w14;w15;w16;w17;s3;s12;s13;s14;s15;s16;s17;s39;s40;s1s56;s2s49;s5s48;s4s54;s6s50;s7s51;s8s52;s10s53;s9s55;s11;s12s41;s13s42;s14s43;s15s44;s16s45;s17s46;s21s47s82;d1;d2;d3;d4;d5;d6;d7;d8;d9;d10;d11;s57;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s64;s65;s65;s66;s66;s67;s67;s68;s68;s69;s69;s70;s70;s71;s71;s72;s72;s73;s74;s75;s76;s77;s78;s79;s80;s81;s82;s83;s84;s85;s86;s87;s88;s101;/rC:;-3.4641,2.7321,0;-8.6962,-6.134,0;-5.1962,.7321,0;-9.5622,-3.9019,0;-11.4282,-2.4019,0;-9.9282,-.5359,0;-9.7942,.9641,0;-7.7942,.2321,0;-9.1603,-.4019,0;-.866,2.2321,0;-15.0622,-4.7679,0;-14.9904,-1.0359,0;-6.1962,4.4641,0;-5.6603,-4.732,0;3.4641,-1.268,0;-2.5981,8.2321,0;-.5,-.866,0;-4.8301,2.0981,0;-10.9282,-6,0;-2.5981,3.2321,0;-11.4282,.5981,0;-6.9282,-.5359,0;-11.4282,1.5981,0;-5.9282,-.5359,0;-12.5622,-3.9019,0;-12.3923,-.5359,0;-7.9282,2.4641,0;-7.6603,-3,0;1.7321,.7321,0;-11.4282,-.4019,0;-7.9282,-.5359,0;-11.5622,-3.9019,0;-11.5263,-.0359,0;-7.4282,1.5981,0;-8.1603,-2.134,0;.866,1.2321,0;-1.732,5.7321,0;-11.4282,2.5981,0;-4.9282,-.5359,0;-13.5622,-3.9019,0;-13.2583,-1.0359,0;-7.0622,2.9641,0;-7.1603,-3.866,0;2.5981,.2321,0;-1.732,6.7321,0;-1.732,4.7321,0;-9.5622,-5.634,0;-4.3301,1.2321,0;-10.5622,-3.9019,0;-11.4282,-1.4019,0;-8.9282,-.5359,0;-10.6603,.4641,0;-6.9282,.7321,0;-8.6603,-1.2679,0;0,1.7321,0;-10.0622,-6.5,0;-14.5622,-5.634,0;-15.8564,-1.5359,0;-7.0622,4.9641,0;-5.1603,-5.5981,0;2.5981,-1.7679,0;-3.4641,7.7321,0;-7.8301,-5.634,0;-16.0622,-4.7679,0;-14.9904,-.0359,0;-5.3301,4.9641,0;-5.1603,-3.866,0;4.3301,-1.768,0;-2.5981,9.2321,0;-11.4282,3.5981,0;-3.9282,-.5359,0;-.5,.866,0;-3.4641,1.7321,0;-9.0622,-4.7679,0;-6.0622,1.2321,0;-10.5622,-2.9019,0;-10.4282,-1.4019,0;-8.9282,.4641,0;-10.1603,-.4019,0;-7.7942,-.7679,0;-.866,3.2321,0;-14.5622,-3.9019,0;-14.1244,-1.5359,0;-6.1962,3.4641,0;-6.6603,-4.732,0;3.4641,-.268,0;-1.732,7.7321,0;-1.7321,3.7321,0;1,0,0;-4.3301,3.2321,0;-8.6962,-7.134,0;-5.1962,-.2679,0;-9.0622,-3.0359,0;-12.2942,-2.9019,0;-10.4282,.3301,0;-9.7942,1.9641,0;-8.6603,.7321,0;-8.6603,.4641,0;-1.7321,1.7321,0;-10.5622,-7.366,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-4.3971,2.3481,0;-5.2631,1.8481,0;-5.0801,2.5311,0;-10.6782,-5.567,0;-11.1782,-6.433,0;-11.3612,-5.75,0;-2.3481,2.799,0;-2.8481,3.6651,0;-10.9282,.5981,0;-11.9282,.5981,0;-6.9282,-1.0359,0;-6.9282,-.0359,0;-10.9282,1.5981,0;-11.9282,1.5981,0;-5.9282,-1.0359,0;-5.9282,-.0359,0;-12.5622,-4.4019,0;-12.5622,-3.4019,0;-12.6423,-.1029,0;-12.1423,-.9689,0;-8.1782,2.8971,0;-8.3612,2.2141,0;-7.2272,-2.75,0;-8.0933,-3.25,0;1.4821,.299,0;1.9821,1.1651,0;-11.9282,-.4019,0;-10.9282,-.4019,0;-7.9282,-1.0359,0;-7.9282,-.0359,0;-11.5622,-4.4019,0;-11.5622,-3.4019,0;-11.7763,.3971,0;-11.2763,-.4689,0;-6.9952,1.8481,0;-7.8612,1.3481,0;-8.5933,-2.384,0;-7.7272,-1.884,0;1.116,1.6651,0;.616,.799,0;-1.232,5.7321,0;-2.232,5.7321,0;-10.9282,2.5981,0;-11.9282,2.5981,0;-4.9282,-1.0359,0;-4.9282,-.0359,0;-13.5622,-4.4019,0;-13.5622,-3.4019,0;-13.5083,-.6029,0;-13.0083,-1.4689,0;-7.3122,3.3971,0;-6.8122,2.5311,0;-6.7272,-3.616,0;-7.5933,-4.116,0;2.3481,-.201,0;2.8481,.6651,0;-1.232,6.7321,0;-2.232,6.7321,0;-1.232,4.7321,0;-2.232,4.7321,0;-9.9952,-5.384,0;-4.0801,.799,0;-10.5622,-4.4019,0;-11.9282,-1.4019,0;-8.9282,-1.0359,0;-10.9103,.8971,0;-6.6782,.299,0;-9.0933,-1.5179,0;.25,2.1651,0;-9.6292,-6.75,0;-14.8122,-6.067,0;-16.2894,-1.2859,0;-7.4952,4.7141,0;-5.4103,-6.0311,0;2.1651,-1.5179,0;-3.8971,7.9821,0;-7.3971,-5.884,0;-7.8301,-5.134,0;-16.3122,-4.3349,0;-16.3122,-5.201,0;-14.5574,.2141,0;-15.4234,.2141,0;-4.8971,4.7141,0;-5.3301,5.4641,0;-4.6603,-3.866,0;-5.4103,-3.433,0;4.3301,-2.268,0;4.7631,-1.518,0;-2.1651,9.4821,0;-3.0311,9.4821,0;-10.9952,3.8481,0;-11.8612,3.8481,0;-3.6782,-.9689,0;-3.6782,-.1029,0;-1,.866,0;-3.0311,1.4821,0;-8.5622,-4.7679,0;-6.0622,1.7321,0;-10.1292,-2.6519,0;-10.1782,-1.8349,0;-8.4952,.7141,0;-10.4103,-.8349,0;-7.3612,-1.0179,0;-.433,3.4821,0;-14.8122,-3.4689,0;-14.1244,-2.0359,0;-5.7631,3.2141,0;-6.9103,-5.1651,0;3.897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DuplicatesCHEMBL5189148_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189148_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189148_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189148_s0_p0.sdf