CompChem-Database: details for selected entry

DB16474_s0_p0 (13034)

FormulaC65H126N10O12S
MW1271.83
InChIKeyLJUIOEFZFQRWJG-KCOQRQLHNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms214
Number_Heavy_Atoms88
Number_Rings0
Number_Bonds213
Rotat_Bonds72
Unbranched_Chain15
Chiral_Centers7
ONatoms22
HB_Donor12
HB_Acceptor10
OpenEye_HB_Donors17
OpenEye_HB_Acceptors14
Lipinski_HB_Donors12
Lipinski_HB_Acceptors22
Lipinski_Violations4
XLogP30
XLogP10.68
logP12.9374
PSA411.03
MR356.209
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-754.50913
PM7_Total_Energy_ev-15275.21277
PM7_Electronic_Energy_ev-282513.49175
PM7_Dipole_Debye9.26446
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.983
PM7_LUMO_Energy_ev-0.312
PM7_COSMO_Area_square_ang1078.31
PM7_COSMO_Volue_cubic_ang1779.02
PM7_Electron_Affinity_ev0.312
PM7_Ionization_Energy_ev8.983
PM7_Energy_Gap_ev8.671
PM7_Global_Hardness_ev4.3355
PM7_Global_Softness_ev0.23065390381732212
PM7_Chemical_Potential_ev-4.6475
PM7_Electronigativity_ev4.6475
PM7_Back_Donation_Energy_ev-1.083875
PM7_Electrophilicity_ev2.490976386806597
OPENEYE_Name(2~{S})-6-amino-2-[[(2~{S})-6-amino-2-[[(2~{S})-6-amino-2-[[(2~{S})-6-amino-2-[[(2~{S})-2-[[(2~{R})-2-amino-3-[(2~{S})-2,3-di(hexadecanoyloxy)propyl]sulfanyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
SMILESC(=O)(C(CCCCN)NC(=O)C(CO)NC(=O)C(CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)N)NC(C(=O)NC(C(=O)NC(C(=O)O)CCCCN)CCCCN)CCCCN
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)CCCCN)CCCCN)CCCCN)CCCCN)CO)N
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)/f/h71-75,84H
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)/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:9,10,13,14,17,18,21,22,25,26,29,30,33,34,37,38,35,36,31,32,27,28,23,24,19,20,15,16,40,39,41,42,44,43,45,46,48,47,49,50,11,12,52,51,53,54,55,56,58,57,65,62,60,59,63,64,61,6,7,4,2,1,5,3,8,67,66,68,69,70,71,74,72,75,73,85,81,82,79,77,76,80,78,84,83,86,87,88/rA:214cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s84;s85;/rC:;.5,2.5981,0;1.2321,-.866,0;2.0981,-3.0981,0;2.5,4.3301,0;-.9019,-10.0263,0;-2.134,-7.4282,0;1.634,6.5622,0;-11.6961,-10.7224,0;-15.1244,.0718,0;-1.4019,-10.8923,0;-3,-6.9282,0;-10.8301,-11.2224,0;-14.2583,-.4282,0;-1.9019,-11.7583,0;-3.866,-6.4282,0;-9.9641,-11.7224,0;-13.3923,-.9282,0;-2.4019,-12.6244,0;-4.732,-5.9282,0;-9.0981,-12.2224,0;-12.5263,-1.4282,0;-2.9019,-13.4904,0;-5.5981,-5.4282,0;-8.232,-12.7224,0;-11.6603,-1.9282,0;-3.4019,-14.3564,0;-6.4641,-4.9282,0;-7.366,-13.2224,0;-10.7942,-2.4282,0;-3.9019,-15.2224,0;-7.3301,-4.4282,0;-6.5,-13.7224,0;-9.9282,-2.9282,0;-4.7679,-14.7224,0;-8.1962,-3.9282,0;-5.634,-14.2224,0;-9.0622,-3.4282,0;-2.2321,.134,0;-1.7321,2.7321,0;3.7321,2.4641,0;3.5,7.7942,0;-3.0981,.634,0;-2.5981,3.2321,0;4.5981,1.9641,0;4,8.6603,0;-1.366,-.366,0;-.866,2.2321,0;2.866,2.9641,0;3,6.9282,0;-3.9641,1.134,0;-3.4641,3.7321,0;5.4641,1.4641,0;4.5,9.5263,0;2.9641,-1.866,0;-.9019,-8.2942,0;1.0981,-4.8301,0;.0981,-6.5622,0;-.5,-.866,0;0,1.7321,0;2.0981,-1.366,0;1.5981,-3.9641,0;2,3.4641,0;2.5,6.0622,0;-.4019,-7.4282,0;-4.8301,1.634,0;-4.3301,4.2321,0;6.3301,.9641,0;5,10.3923,0;.7321,-3.4641,0;-.5,.866,0;.366,-1.366,0;1.5981,-2.2321,0;1.5,2.5981,0;2,5.1962,0;1,0,0;0,3.4641,0;1.2321,.134,0;3.0981,-3.0981,0;3.5,4.3301,0;.0981,-10.0263,0;-2.134,-8.4282,0;1.634,7.5622,0;.7679,6.0622,0;3.8301,-2.366,0;-1.4019,-9.1603,0;-1.2679,-6.9282,0;.5981,-5.6962,0;-11.4461,-10.2894,0;-11.9461,-11.1554,0;-12.1292,-10.4724,0;-15.3744,-.3612,0;-14.8744,.5048,0;-15.5574,.3218,0;-.9689,-11.1423,0;-1.8349,-10.6423,0;-3.25,-7.3612,0;-2.75,-6.4952,0;-11.0801,-11.6554,0;-10.5801,-10.7894,0;-14.0083,.0048,0;-14.5083,-.8612,0;-1.4689,-12.0083,0;-2.3349,-11.5083,0;-4.116,-6.8612,0;-3.616,-5.9952,0;-10.2141,-12.1554,0;-9.7141,-11.2894,0;-13.1423,-.4952,0;-13.6423,-1.3612,0;-1.9689,-12.8744,0;-2.8349,-12.3744,0;-4.982,-6.3612,0;-4.4821,-5.4952,0;-9.3481,-12.6554,0;-8.8481,-11.7894,0;-12.2763,-.9952,0;-12.7763,-1.8612,0;-2.4689,-13.7404,0;-3.3349,-13.2404,0;-5.8481,-5.8612,0;-5.3481,-4.9952,0;-8.482,-13.1554,0;-7.982,-12.2894,0;-11.4103,-1.4952,0;-11.9103,-2.3612,0;-2.9689,-14.6064,0;-3.8349,-14.1064,0;-6.7141,-5.3612,0;-6.2141,-4.4952,0;-7.616,-13.6554,0;-7.116,-12.7894,0;-10.5442,-1.9952,0;-11.0442,-2.8612,0;-4.1519,-15.6554,0;-3.4689,-15.4724,0;-7.5801,-4.8612,0;-7.0801,-3.9952,0;-6.75,-14.1554,0;-6.25,-13.2894,0;-9.6782,-2.4952,0;-10.1782,-3.3612,0;-4.5179,-14.2894,0;-5.0179,-15.1554,0;-8.4462,-4.3612,0;-7.9462,-3.4952,0;-5.884,-14.6554,0;-5.384,-13.7894,0;-8.8122,-2.9952,0;-9.3122,-3.8612,0;-2.4821,-.299,0;-1.9821,.567,0;-1.9821,2.299,0;-1.4821,3.1651,0;3.9821,2.8971,0;3.4821,2.0311,0;3.933,7.5442,0;3.067,8.0442,0;-2.8481,1.067,0;-3.3481,.201,0;-2.8481,2.799,0;-2.3481,3.6651,0;4.8481,2.3971,0;4.3481,1.5311,0;4.433,8.4103,0;3.567,8.9103,0;-1.116,.067,0;-1.616,-.799,0;-.616,2.6651,0;-1.116,1.799,0;3.116,3.3971,0;2.616,2.5311,0;3.433,6.6782,0;2.567,7.1782,0;-3.7141,1.567,0;-4.2141,.701,0;-3.7141,3.299,0;-3.2141,4.1651,0;5.7141,1.8971,0;5.2141,1.0311,0;4.933,9.2763,0;4.067,9.7763,0;3.2141,-1.433,0;2.7141,-2.299,0;-.4689,-8.5442,0;-1.3349,-8.0442,0;.6651,-4.5801,0;1.5311,-5.0801,0;-.3349,-6.3122,0;.5311,-6.8122,0;-.75,-1.299,0;.433,1.4821,0;2.3481,-.933,0;2.0311,-4.2141,0;1.567,3.7141,0;2.933,5.8122,0;.0311,-7.6782,0;-4.8301,2.134,0;-5.2631,1.384,0;-4.7631,3.9821,0;-4.3301,4.7321,0;6.7631,1.2141,0;6.3301,.4641,0;5.5,10.3923,0;4.75,10.8253,0;.7321,-2.9641,0;.299,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DuplicatesDB16474_s0_p0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16474_s0_p0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16474_s0_p0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16474_s0_p0.sdf