CompChem-Database: details for selected entry

DB02553_p0 (2831)

FormulaC34H66N12O10S2
MW867.09
InChIKeyHCMZDPYSWPSKSP-ASYJMMQLNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms124
Number_Heavy_Atoms58
Number_Rings0
Number_Bonds123
Rotat_Bonds45
Unbranched_Chain10
Chiral_Centers4
ONatoms22
HB_Donor14
HB_Acceptor10
OpenEye_HB_Donors18
OpenEye_HB_Acceptors14
Lipinski_HB_Donors14
Lipinski_HB_Acceptors22
Lipinski_Violations3
XLogP30
XLogP-10.46
logP1.552
PSA427.94
MR218.721
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-481.84564
PM7_Total_Energy_ev-10612.26694
PM7_Electronic_Energy_ev-133867.97787
PM7_Dipole_Debye8.69717
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.841
PM7_LUMO_Energy_ev-1.328
PM7_COSMO_Area_square_ang815.45
PM7_COSMO_Volue_cubic_ang1095.92
PM7_Electron_Affinity_ev1.328
PM7_Ionization_Energy_ev8.841
PM7_Energy_Gap_ev7.513
PM7_Global_Hardness_ev3.7565
PM7_Global_Softness_ev0.2662052442433116
PM7_Chemical_Potential_ev-5.0845
PM7_Electronigativity_ev5.0845
PM7_Back_Donation_Energy_ev-0.939125
PM7_Electrophilicity_ev3.4409876547317984
OPENEYE_Name(2~{R})-2-amino-5-[[(1~{R})-2-[[2-[3-(4-aminobutylamino)propylamino]-2-oxo-ethyl]amino]-1-[[[(2~{R})-3-[[2-[3-(4-aminobutylamino)propylamino]-2-oxo-ethyl]amino]-2-[[(4~{R})-4-amino-4-carboxy-butanoyl]amino]-3-oxo-propyl]disulfanyl]methyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILESC(=O)(CCC(C(=O)O)N)NC(C(=O)NCC(=O)NCCCNCCCCN)CSSCC(C(=O)NCC(=O)NCCCNCCCCN)NC(=O)CCC(C(=O)O)N
Canonical_SMILESNCCCCNCCCNC(=O)CNC(=O)[C@@H](NC(=O)CC[C@H](C(=O)O)N)CSSC[C@@H](C(=O)NCC(=O)NCCCNCCCCN)NC(=O)CC[C@H](C(=O)O)N
InChI1/C34H66N12O10S2/c35-11-1-3-13-39-15-5-17-41-29(49)19-43-31(51)25(45-27(47)9-7-23(37)33(53)54)21-57-58-22-26(46-28(48)10-8-24(38)34(55)56)32(52)44-20-30(50)42-18-6-16-40-14-4-2-12-36/h23-26,39-40H,1-22,35-38H2,(H,41,49)(H,42,50)(H,43,51)(H,44,52)(H,45,47)(H,46,48)(H,53,54)(H,55,56)/f/h41-46,53,55H
InChI_3D1S/C34H66N12O10S2/c35-11-1-3-13-39-15-5-17-41-29(49)19-43-31(51)25(45-27(47)9-7-23(37)33(53)54)21-57-58-22-26(46-28(48)10-8-24(38)34(55)56)32(52)44-20-30(50)42-18-6-16-40-14-4-2-12-36/h23-26,39-40H,1-22,35-38H2,(H,41,49)(H,42,50)(H,43,51)(H,44,52)(H,45,47)(H,46,48)(H,53,54)(H,55,56)/t23-,24-,25+,26+/m1/s1
AuxInfo1/1/N:15,16,17,18,19,20,13,14,9,10,21,22,23,24,27,28,25,26,11,12,29,30,33,34,31,32,1,2,3,4,5,6,7,8,35,36,37,38,45,46,41,42,39,40,43,44,47,48,49,50,51,52,53,55,54,56,57,58/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54,55,56)(57,58)/gE:(1,2)(3,4)(5,6)(7,8)/F:15,16,17,18,19,20,13,14,9,10,21,22,23,24,27,28,25,26,11,12,29,30,33,34,31,32,1,2,3,4,5,6,7,8,35,36,37,38,45,46,41,42,39,40,43,44,47,48,49,50,51,52,55,53,56,54,57,58/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,55)(54,56)(57,58)/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s3;s4;s9;s10;;;s15;s16;;;s15;s16;s17;s18;s19;s20;s19;s20;;;s5s29;s6s30;s7s13;s8s14;s21;s22;s33;s34;s5s11;s6s12;s3s25;s4s26;s1s31;s2s32;s23s27;s24s28;d1;d2;d3;d4;d5;d6;d7;d8;s7;s8;s29;s30s57;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s44;s45;s46;s55;s56;/rC:;4.3301,1.9641,0;-2.5981,4.2321,0;6.9282,-2.268,0;-.866,2.2321,0;5.1962,-.268,0;-.634,-3.0981,0;4.9641,5.0622,0;-.5,-.866,0;4.8301,2.8301,0;-1.7321,3.7321,0;6.0622,-1.768,0;-1,-1.7321,0;5.3301,3.6962,0;-8.6603,5.7321,0;12.9904,-3.768,0;-7.7942,6.2321,0;12.1244,-4.268,0;-4.3301,6.2321,0;8.6603,-4.268,0;-9.5263,5.2321,0;13.8564,-3.268,0;-6.9282,6.7321,0;11.2583,-4.768,0;-3.4641,5.7321,0;7.7942,-3.768,0;-5.1962,6.7321,0;9.5263,-4.768,0;.866,1.2321,0;3.4641,.732,0;0,1.7321,0;4.3301,.232,0;-1.5,-2.5981,0;5.8301,4.5622,0;-10.3923,4.7321,0;14.7224,-2.768,0;-2,-3.4641,0;6.3301,5.4282,0;-.866,3.2321,0;5.1962,-1.268,0;-2.5981,5.2321,0;6.9282,-3.268,0;-.5,.866,0;4.8301,1.0981,0;-6.0622,7.2321,0;10.3923,-5.268,0;1,0,0;3.3301,1.9641,0;-3.4641,3.7321,0;7.7942,-1.768,0;-1.7321,1.7321,0;6.0622,.232,0;-.634,-4.0981,0;4.9641,6.0622,0;.2321,-2.5981,0;4.0981,4.5622,0;1.7321,.7321,0;2.5981,1.232,0;-.067,-1.116,0;-.933,-.616,0;4.3971,3.0801,0;5.2631,2.5801,0;-1.9821,3.299,0;-1.482,4.1651,0;6.3122,-1.3349,0;5.8122,-2.201,0;-.567,-1.9821,0;-1.433,-1.4821,0;5.7631,3.4462,0;4.8971,3.9462,0;-8.9103,6.1651,0;-8.4103,5.299,0;13.2404,-4.201,0;12.7404,-3.3349,0;-7.5442,5.799,0;-8.0442,6.6651,0;11.8744,-3.8349,0;12.3744,-4.701,0;-4.0801,6.6651,0;-4.5801,5.799,0;8.4103,-4.701,0;8.9103,-3.8349,0;-9.7763,5.6651,0;-9.2763,4.799,0;14.1064,-3.701,0;13.6064,-2.8349,0;-6.6782,6.299,0;-7.1782,7.1651,0;11.0083,-4.3349,0;11.5083,-5.201,0;-3.7141,5.299,0;-3.2141,6.1651,0;8.0442,-3.3349,0;7.5442,-4.201,0;-4.9462,7.1651,0;-5.4462,6.299,0;9.2763,-5.201,0;9.7763,-4.3349,0;1.116,1.6651,0;.616,.799,0;3.2141,.299,0;3.7141,1.1651,0;.25,2.1651,0;4.0801,-.201,0;-1.933,-2.3481,0;6.2631,4.3122,0;-10.8253,4.9821,0;-10.3923,4.2321,0;15.1554,-3.018,0;14.7224,-2.268,0;-1.75,-3.8971,0;-2.5,-3.4641,0;6.0801,5.8612,0;6.8301,5.4282,0;-.433,3.4821,0;4.7631,-1.518,0;-2.1651,5.4821,0;6.4952,-3.518,0;-1,.866,0;5.3301,1.0981,0;-6.0622,7.7321,0;10.3923,-5.768,0;.6651,-2.8481,0;3.6651,4.8122,0;
DuplicatesDB02553_p0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02553_p0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02553_p0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02553_p0.sdf