CompChem-Database: details for selected entry

DB16474_s0_p7 (13035)

FormulaC65H130N10O12S
MW1275.86
InChIKeyLJUIOEFZFQRWJG-QLSJCSIXNA-R
Entry_Date2023-09-01
Net_Charge4
Number_Atoms219
Number_Heavy_Atoms88
Number_Rings0
Number_Bonds218
Rotat_Bonds72
Unbranched_Chain15
Chiral_Centers7
ONatoms22
HB_Donor12
HB_Acceptor10
OpenEye_HB_Donors21
OpenEye_HB_Acceptors10
Lipinski_HB_Donors11
Lipinski_HB_Acceptors22
Lipinski_Violations4
XLogP30
XLogP11.39
logP5.8519
PSA419.13
MR362.498
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-21.24598
PM7_Total_Energy_ev-15297.06607
PM7_Electronic_Energy_ev-257392.43088
PM7_Dipole_Debye96.55838
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-13.997
PM7_LUMO_Energy_ev-7.257
PM7_COSMO_Area_square_ang1234.51
PM7_COSMO_Volue_cubic_ang1754.09
PM7_Electron_Affinity_ev7.257
PM7_Ionization_Energy_ev13.997
PM7_Energy_Gap_ev6.74
PM7_Global_Hardness_ev3.37
PM7_Global_Softness_ev0.29673590504451036
PM7_Chemical_Potential_ev-10.627
PM7_Electronigativity_ev10.627
PM7_Back_Donation_Energy_ev-0.8425
PM7_Electrophilicity_ev16.75565712166172
OPENEYE_Name(2~{S})-6-azaniumyl-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-2-[[(2~{R})-2-azaniumyl-3-[(2~{S})-2,3-di(hexadecanoyloxy)propyl]sulfanyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoate
SMILESC(=O)(C(CCCC[NH3+])NC(=O)C(CO)NC(=O)C(CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[NH3+])NC(C(=O)NC(C(=O)NC(C(=O)[O-])CCCC[NH3+])CCCC[NH3+])CCCC[NH3+]
Canonical_SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)CSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCC[NH3+])CCCC[NH3+])CCCC[NH3+])CCCC[NH3+])CO)[NH3+]
InChI1/C65H126N10O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-41-58(77)86-48-51(87-59(78)42-28-26-24-22-20-18-16-14-12-10-8-6-4-2)49-88-50-52(70)60(79)75-57(47-76)64(83)73-54(38-30-34-44-67)62(81)71-53(37-29-33-43-66)61(80)72-55(39-31-35-45-68)63(82)74-56(65(84)85)40-32-36-46-69/h51-57,76H,3-50,66-70H2,1-2H3,(H,71,81)(H,72,80)(H,73,83)(H,74,82)(H,75,79)(H,84,85)/p+4/fC65H130N10O12S/h66-75H/q+4
InChI_3D1S/C65H126N10O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-41-58(77)86-48-51(87-59(78)42-28-26-24-22-20-18-16-14-12-10-8-6-4-2)49-88-50-52(70)60(79)75-57(47-76)64(83)73-54(38-30-34-44-67)62(81)71-53(37-29-33-43-66)61(80)72-55(39-31-35-45-68)63(82)74-56(65(84)85)40-32-36-46-69/h51-57,76H,3-50,66-70H2,1-2H3,(H,71,81)(H,72,80)(H,73,83)(H,74,82)(H,75,79)(H,84,85)/p+5/t51-,52-,53-,54-,55-,56-,57-/m0/s1
AuxInfo1/1/N:9,10,13,14,17,18,21,22,25,26,29,30,33,34,37,38,35,36,31,32,27,28,23,24,19,20,15,16,40,39,41,42,44,43,45,46,48,47,49,50,11,12,52,51,53,54,55,56,58,57,65,62,60,59,63,64,61,6,7,4,2,1,5,3,8,67,66,68,69,70,71,74,72,75,73,85,81,82,79,77,76,80,78,83,84,86,87,88/E:(84,85)/F:m/E:m/rA:218cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+NNNNNOOOOOOOOO-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33s35;s34s36;;;;;s39;s40;s41;s42;s39;s40;s41;s42;s43;s44;s45;s46;;;;;s1s47;s2s48;s3s55;s4s57;s5s49;s8s50;s56s58;s51;s52;s53;s54;s62;s1s60;s3s59;s4s61;s2s63;s5s64;d1;d2;d3;d4;d5;d6;d7;d8;s8;s55;s6s56;s7s65;s57s58;s9;s9;s9;s10;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;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;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s60;s61;s62;s63;s64;s65;s66;s66;s67;s67;s68;s68;s69;s69;s70;s70;s71;s72;s73;s74;s75;s85;s66;s67;s68;s69;s70;/rC:;.866,1.2321,0;-1.366,.634,0;-2.2321,-.5981,0;.7321,2.7321,0;-7.9282,2.5359,0;-7.6962,-.3301,0;1.2321,5.3301,0;-20.9186,10.0359,0;-15.1962,-13.3205,0;-8.7942,3.0359,0;-8.1962,-1.1962,0;-20.0526,9.5359,0;-14.6962,-12.4545,0;-9.6603,3.5359,0;-8.6962,-2.0622,0;-19.1865,9.0359,0;-14.1962,-11.5885,0;-10.5263,4.0359,0;-9.1962,-2.9282,0;-18.3205,8.5359,0;-13.6962,-10.7224,0;-11.3923,4.5359,0;-9.6962,-3.7942,0;-17.4545,8.0359,0;-13.1962,-9.8564,0;-12.2583,5.0359,0;-10.1962,-4.6603,0;-16.5885,7.5359,0;-12.6962,-8.9904,0;-13.1244,5.5359,0;-10.6962,-5.5263,0;-15.7224,7.0359,0;-12.1962,-8.1244,0;-13.9904,6.0359,0;-11.1962,-6.3923,0;-14.8564,6.5359,0;-11.6962,-7.2583,0;-.134,-2.2321,0;-1.7321,2.7321,0;3.7321,2.732,0;-1,5.4641,0;.7321,-2.7321,0;-2.5981,3.2321,0;4.7321,2.732,0;-1.866,5.9641,0;-1,-1.7321,0;-.866,2.2321,0;2.7321,2.7321,0;-.134,4.9641,0;1.5981,-3.2321,0;-3.4641,3.7321,0;5.7321,2.732,0;-1.366,6.8301,0;-3.0981,1.634,0;-7.0622,1.0359,0;-3.5981,-.9641,0;-5.3301,.0359,0;-.5,-.866,0;0,1.7321,0;-2.2321,1.134,0;-2.7321,-1.4641,0;1.7321,2.7321,0;.7321,4.4641,0;-6.1962,.5359,0;2.4641,-3.7321,0;-4.3301,4.2321,0;6.7321,2.732,0;-.866,7.6962,0;-3.2321,-2.3301,0;-.5,.866,0;-1.366,-.366,0;-2.7321,.2679,0;1.7321,1.7321,0;.2321,3.5981,0;1,0,0;.866,.2321,0;-.5,1.134,0;-1.2321,-.5981,0;.2321,1.866,0;-7.0622,3.0359,0;-8.1962,.5359,0;2.2321,5.3301,0;.7321,6.1962,0;-3.9641,2.134,0;-7.9282,1.5359,0;-6.6962,-.3301,0;-4.4641,-.4641,0;-20.6686,10.4689,0;-21.1686,9.6029,0;-21.3516,10.2859,0;-15.6292,-13.0705,0;-14.7631,-13.5705,0;-15.4462,-13.7535,0;-8.5442,3.4689,0;-9.0442,2.6029,0;-8.6292,-.9462,0;-7.7631,-1.4462,0;-19.8026,9.9689,0;-20.3026,9.1029,0;-14.2631,-12.7045,0;-15.1292,-12.2045,0;-9.4103,3.9689,0;-9.9103,3.1029,0;-9.1292,-1.8122,0;-8.2631,-2.3122,0;-18.9365,9.4689,0;-19.4365,8.6029,0;-13.7631,-11.8385,0;-14.6292,-11.3385,0;-10.2763,4.4689,0;-10.7763,3.6029,0;-9.6292,-2.6782,0;-8.7631,-3.1782,0;-18.0705,8.9689,0;-18.5705,8.1029,0;-13.2631,-10.9724,0;-14.1292,-10.4724,0;-11.1423,4.9689,0;-11.6423,4.1029,0;-10.1292,-3.5442,0;-9.2631,-4.0442,0;-17.2045,8.4689,0;-17.7045,7.6029,0;-12.7631,-10.1064,0;-13.6292,-9.6064,0;-12.0083,5.4689,0;-12.5083,4.6029,0;-10.6292,-4.4103,0;-9.7631,-4.9103,0;-16.3385,7.9689,0;-16.8385,7.1029,0;-12.2631,-9.2404,0;-13.1292,-8.7404,0;-13.3744,5.1029,0;-12.8744,5.9689,0;-11.1292,-5.2763,0;-10.2631,-5.7763,0;-15.4724,7.4689,0;-15.9724,6.6029,0;-11.7631,-8.3744,0;-12.6292,-7.8744,0;-14.2404,5.6029,0;-13.7404,6.4689,0;-11.6292,-6.1423,0;-10.7631,-6.6423,0;-14.6064,6.9689,0;-15.1064,6.1029,0;-11.2631,-7.5083,0;-12.1292,-7.0083,0;.116,-1.799,0;-.384,-2.6651,0;-1.4821,3.1651,0;-1.9821,2.299,0;3.7321,3.232,0;3.7321,2.232,0;-.75,5.8971,0;-1.25,5.0311,0;.4821,-3.1651,0;.9821,-2.299,0;-2.3481,3.6651,0;-2.8481,2.799,0;4.7321,2.232,0;4.7321,3.232,0;-2.299,6.2141,0;-2.116,5.5311,0;-1.433,-1.4821,0;-1.25,-2.1651,0;-.616,2.6651,0;-1.116,1.799,0;2.7321,3.2321,0;2.7321,2.2321,0;.116,5.3971,0;-.384,4.5311,0;1.3481,-3.6651,0;1.8481,-2.799,0;-3.2141,4.1651,0;-3.7141,3.299,0;5.7321,2.232,0;5.7321,3.232,0;-1.799,7.0801,0;-.933,6.5801,0;-3.3481,1.201,0;-2.8481,2.067,0;-6.8122,1.4689,0;-7.3122,.6029,0;-3.3481,-.5311,0;-3.8481,-1.3971,0;-5.5801,-.3971,0;-5.0801,.4689,0;-.067,-1.116,0;.25,2.1651,0;-1.9821,1.567,0;-2.299,-1.7141,0;1.7321,3.2321,0;1.1651,4.2141,0;-5.9462,.9689,0;2.2141,-4.1651,0;2.7141,-3.299,0;-4.0801,4.6651,0;-4.5801,3.799,0;6.7321,2.232,0;6.7321,3.232,0;-1.299,7.9462,0;-.433,7.4462,0;-3.6651,-2.0801,0;-2.799,-2.5801,0;-1,.866,0;-1.799,-.616,0;-3.2321,.2679,0;2.1651,1.4821,0;-.2679,3.5981,0;-4.3971,1.884,0;2.8971,-3.9821,0;-4.7631,4.4821,0;7.2321,2.732,0;-.616,8.1292,0;-3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DuplicatesDB16474_s0_p7
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16474_s0_p7.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16474_s0_p7.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16474_s0_p7.sdf