CompChem-Database: details for selected entry

DB11839_s0_p7 (9561)

FormulaC55H102N13O9
MW1089.49
InChIKeyVZRIKWNVDCTBTF-GJEUWCGFNA-Q
Entry_Date2023-09-01
Net_Charge3
Number_Atoms179
Number_Heavy_Atoms77
Number_Rings1
Number_Bonds179
Rotat_Bonds54
Unbranched_Chain15
Chiral_Centers7
ONatoms22
HB_Donor13
HB_Acceptor9
OpenEye_HB_Donors21
OpenEye_HB_Acceptors9
Lipinski_HB_Donors14
Lipinski_HB_Acceptors22
Lipinski_Violations3
XLogP30
XLogP4.41
logP5.577
PSA386.37
MR305.218
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-24.73072
PM7_Total_Energy_ev-13195.50928
PM7_Electronic_Energy_ev-211372.58395
PM7_Dipole_Debye67.40129
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-13.285
PM7_LUMO_Energy_ev-6.36
PM7_COSMO_Area_square_ang1030.84
PM7_COSMO_Volue_cubic_ang1468.91
PM7_Electron_Affinity_ev6.36
PM7_Ionization_Energy_ev13.285
PM7_Energy_Gap_ev6.925
PM7_Global_Hardness_ev3.4625
PM7_Global_Softness_ev0.2888086642599278
PM7_Chemical_Potential_ev-9.8225
PM7_Electronigativity_ev9.8225
PM7_Back_Donation_Energy_ev-0.865625
PM7_Electrophilicity_ev13.932347472924187
OPENEYE_Name[amino-[[(4~{S})-5-[[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-1-methyl-2-oxo-ethyl]amino]-4-[[(2~{S})-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-6-azaniumyl-2-(hexadecanoylamino)hexanoyl]amino]hexanoyl]amino]-3-hydroxy-propanoyl]amino]-5-oxo-pentyl]amino]methylene]ammonium
SMILESc1ccc(cc1)CC(C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CO)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)CCCCCCCCCCCCCCC
Canonical_SMILES[NH3+]CCCC[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)N)Cc1ccccc1)CC(C)C)C)CCCNC(=[NH2])N)CO)NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC)CCCC[NH3+]
InChI1/C55H99N13O9/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-31-47(70)63-41(28-21-23-32-56)51(74)64-42(29-22-24-33-57)52(75)68-46(37-69)54(77)65-43(30-25-34-61-55(59)60)50(73)62-39(4)49(72)67-45(35-38(2)3)53(76)66-44(48(58)71)36-40-26-18-17-19-27-40/h17-19,26-27,38-39,41-46,69H,5-16,20-25,28-37,56-57H2,1-4H3,(H2,58,71)(H,62,73)(H,63,70)(H,64,74)(H,65,77)(H,66,76)(H,67,72)(H,68,75)(H4,59,60,61)/p+3/fC55H102N13O9/h56-57,61-68H,58-60H2/q+3
InChI_3D1S/C55H100N13O9/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-31-47(70)63-41(28-21-23-32-56)51(74)64-42(29-22-24-33-57)52(75)68-46(37-69)54(77)65-43(30-25-34-61-55(59)60)50(73)62-39(4)49(72)67-45(35-38(2)3)53(76)66-44(48(58)71)36-40-26-18-17-19-27-40/h17-19,26-27,38-39,41-46,61,69H,5-16,20-25,28-37,56-57,59-60H2,1-4H3,(H2,58,71)(H,62,73)(H,63,70)(H,64,74)(H,65,77)(H,66,76)(H,67,72)(H,68,75)/p+2/t39-,41-,42-,43-,44-,45-,46-/m0/s1
AuxInfo1/1/N:16,18,19,17,22,24,26,28,30,32,34,33,31,29,27,25,1,2,3,23,35,36,37,38,39,4,5,40,41,42,21,44,45,46,43,20,47,55,49,6,51,52,50,48,53,54,7,8,9,10,11,12,13,14,15,59,60,57,56,58,68,63,61,64,65,62,66,67,77,69,70,71,72,73,74,75,76/E:(2,3)(18,19)(26,27)(59,60)/F:m/E:m/rA:179cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+N+NNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;;;;s6;s7;s16;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32s33;;;s35;s36;;s35;s36;s39;;s37;s38;s39;;s8s20;s9s17;s10s42;s11s40;s12s41;s13s43;s14s47;s18s19s43;d15;s8;s15;s44;s45;s7s51;s13s48;s10s49;s11s52;s14s50;s9s53;s12s54;s15s46;d7;d8;d9;d10;d11;d12;d13;d14;s47;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;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;s49;s50;s51;s52;s53;s54;s55;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s62;s63;s64;s65;s66;s67;s68;s77;s56;s59;s60;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-8.5981,12.9745,0;1,4.0104,0;-2.7321,5.7425,0;-4.2321,5.6085,0;-9.4641,10.4745,0;-7.5981,8.9745,0;-1.5,4.8764,0;-6.0981,7.1085,0;-4.366,1.1085,0;-8.5981,27.9745,0;-2.7321,3.7425,0;-.866,7.9745,0;.5,8.3405,0;0,3.0104,0;-8.5981,13.9745,0;-8.5981,26.9745,0;-8.5981,14.9745,0;-8.5981,25.9745,0;-8.5981,15.9745,0;-8.5981,24.9745,0;-8.5981,16.9745,0;-8.5981,23.9745,0;-8.5981,17.9745,0;-8.5981,22.9745,0;-8.5981,18.9745,0;-8.5981,21.9745,0;-8.5981,19.9745,0;-8.5981,20.9745,0;-11.4641,11.4745,0;-9.5981,7.9745,0;-12.4641,11.4745,0;-9.5981,6.9745,0;-5.2321,3.6085,0;-10.4641,11.4745,0;-9.5981,8.9745,0;-5.2321,4.6085,0;-.5,6.6085,0;-13.4641,11.4745,0;-9.5981,5.9745,0;-5.2321,2.6085,0;-6.0981,9.1085,0;0,4.0104,0;-2.7321,4.7425,0;-5.2321,5.6085,0;-9.4641,11.4745,0;-8.5981,8.9745,0;-1,5.7425,0;-6.0981,8.1085,0;0,7.4745,0;-4.366,.1085,0;1.5,4.8764,0;-3.5,1.6085,0;-14.4641,11.4745,0;-9.5981,4.9745,0;-9.4641,12.4745,0;-1,4.0104,0;-3.7321,4.7425,0;-8.5981,9.9745,0;-5.2321,6.6085,0;-1.866,6.2425,0;-7.0981,8.1085,0;-5.2321,1.6085,0;-7.7321,12.4745,0;1.5,3.1444,0;-3.5981,6.2425,0;-3.7321,6.4745,0;-10.3301,9.9745,0;-7.0981,9.8405,0;-2.5,4.8764,0;-6.9641,6.6085,0;-5.0981,9.1085,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.0981,27.9745,0;-9.0981,27.9745,0;-8.5981,28.4745,0;-3.2321,3.7425,0;-2.2321,3.7425,0;-2.7321,3.2425,0;-.616,8.4075,0;-1.116,7.5415,0;-1.299,8.2245,0;.933,8.0905,0;.067,8.5905,0;.75,8.7735,0;.5,3.0104,0;-.5,3.0104,0;-8.0981,13.9745,0;-9.0981,13.9745,0;-9.0981,26.9745,0;-8.0981,26.9745,0;-8.0981,14.9745,0;-9.0981,14.9745,0;-9.0981,25.9745,0;-8.0981,25.9745,0;-8.0981,15.9745,0;-9.0981,15.9745,0;-9.0981,24.9745,0;-8.0981,24.9745,0;-8.0981,16.9745,0;-9.0981,16.9745,0;-9.0981,23.9745,0;-8.0981,23.9745,0;-8.0981,17.9745,0;-9.0981,17.9745,0;-9.0981,22.9745,0;-8.0981,22.9745,0;-8.0981,18.9745,0;-9.0981,18.9745,0;-9.0981,21.9745,0;-8.0981,21.9745,0;-8.0981,19.9745,0;-9.0981,19.9745,0;-9.0981,20.9745,0;-8.0981,20.9745,0;-11.4641,11.9745,0;-11.4641,10.9745,0;-9.0981,7.9745,0;-10.0981,7.9745,0;-12.4641,10.9745,0;-12.4641,11.9745,0;-10.0981,6.9745,0;-9.0981,6.9745,0;-4.7321,3.6085,0;-5.7321,3.6085,0;-10.4641,11.9745,0;-10.4641,10.9745,0;-9.5981,9.4745,0;-10.0981,8.9745,0;-5.7321,4.6085,0;-4.7321,4.6085,0;-.933,6.8585,0;-.067,6.3585,0;-13.4641,10.9745,0;-13.4641,11.9745,0;-10.0981,5.9745,0;-9.0981,5.9745,0;-4.7321,2.6085,0;-5.7321,2.6085,0;-6.0981,9.6085,0;-6.5981,9.1085,0;0,4.5104,0;-2.2321,4.7425,0;-5.7321,5.6085,0;-8.9641,11.4745,0;-8.5981,8.4745,0;-.567,5.4925,0;-5.5981,8.1085,0;.433,7.2245,0;-3.933,-.1415,0;1.25,5.3094,0;2,4.8764,0;-3.067,1.3585,0;-3.5,2.1085,0;-14.4641,10.9745,0;-14.4641,11.9745,0;-10.0981,4.9745,0;-9.0981,4.9745,0;-9.8971,12.7245,0;-1.25,3.5774,0;-3.9821,4.3094,0;-8.1651,10.2245,0;-4.799,6.8585,0;-1.866,6.7425,0;-7.3481,7.6755,0;-5.6651,1.3585,0;-4.8481,9.5415,0;-4.799,-.1415,0;-14.9641,11.4745,0;-9.5981,4.4745,0;
DuplicatesDB11839_s0_p7
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11839_s0_p7.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11839_s0_p7.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11839_s0_p7.sdf