CompChem-Database: details for selected entry

DB11839_s0_p0 (9560)

FormulaC55H99N13O9
MW1086.47
InChIKeyVZRIKWNVDCTBTF-LGABQSOUNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms176
Number_Heavy_Atoms77
Number_Rings1
Number_Bonds176
Rotat_Bonds54
Unbranched_Chain15
Chiral_Centers7
ONatoms22
HB_Donor13
HB_Acceptor9
OpenEye_HB_Donors18
OpenEye_HB_Acceptors12
Lipinski_HB_Donors14
Lipinski_HB_Acceptors22
Lipinski_Violations3
XLogP30
XLogP4.41
logP8.197
PSA380.96
MR301.74
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-507.47072
PM7_Total_Energy_ev-13176.46246
PM7_Electronic_Energy_ev-206858.8999
PM7_Dipole_Debye9.37103
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.657
PM7_LUMO_Energy_ev0.112
PM7_COSMO_Area_square_ang1041.47
PM7_COSMO_Volue_cubic_ang1513.05
PM7_Electron_Affinity_ev-0.112
PM7_Ionization_Energy_ev8.657
PM7_Energy_Gap_ev8.769
PM7_Global_Hardness_ev4.3845
PM7_Global_Softness_ev0.22807617744326605
PM7_Chemical_Potential_ev-4.2725
PM7_Electronigativity_ev4.2725
PM7_Back_Donation_Energy_ev-1.096125
PM7_Electrophilicity_ev2.081680493784924
OPENEYE_Name~{N}-[(1~{S})-5-amino-1-[[(1~{S})-5-amino-1-[[(1~{S})-2-[[(1~{S})-1-[[(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]carbamoyl]-4-guanidino-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]pentyl]carbamoyl]pentyl]hexadecanamide
SMILESc1ccc(cc1)CC(C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CCCCCCCCCCCCCCC
Canonical_SMILESNCCCC[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(=N)N)CO)NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC)CCCCN
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)/f/h59,61-68H,58,60H2
InChI_3D1S/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)/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:(2,3)(18,19)(26,27)/rA:176cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;w15;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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-13.2321,11.6085,0;1,4.0104,0;-3.366,6.3764,0;-4.866,8.2425,0;-11.7321,9.7424,0;-9.866,8.2424,0;-1.5,4.8764,0;-7.366,7.3764,0;-5,12.7425,0;-28.2321,11.6085,0;-3.366,8.3764,0;-4.5,3.8764,0;-5.5,4.8764,0;0,3.0104,0;-14.2321,11.6085,0;-27.2321,11.6085,0;-15.2321,11.6085,0;-26.2321,11.6085,0;-16.2321,11.6085,0;-25.2321,11.6085,0;-17.2321,11.6085,0;-24.2321,11.6085,0;-18.2321,11.6085,0;-23.2321,11.6085,0;-19.2321,11.6085,0;-22.2321,11.6085,0;-20.2321,11.6085,0;-21.2321,11.6085,0;-10.7321,11.7424,0;-11.866,7.2424,0;-9.7321,11.7424,0;-11.866,6.2424,0;-5.866,10.2425,0;-11.7321,11.7424,0;-11.866,8.2424,0;-5.866,9.2425,0;-3.5,4.8764,0;-8.7321,11.7424,0;-11.866,5.2424,0;-5.866,11.2425,0;-8.366,6.3764,0;0,4.0104,0;-3.366,7.3764,0;-5.866,8.2425,0;-11.7321,10.7424,0;-10.866,8.2424,0;-2.5,4.8764,0;-8.366,7.3764,0;-4.5,4.8764,0;-4.134,12.2425,0;1.5,4.8764,0;-5,13.7425,0;-7.7321,11.7425,0;-11.866,4.2424,0;-12.7321,10.7424,0;-1,4.0104,0;-4.366,7.3764,0;-10.866,9.2424,0;-6.866,8.2425,0;-2.5,5.8764,0;-9.366,7.3764,0;-5.866,12.2425,0;-12.7321,12.4745,0;1.5,3.1444,0;-4.2321,5.8764,0;-4.366,9.1085,0;-12.5981,9.2424,0;-9.366,9.1085,0;-1,5.7425,0;-6.866,6.5104,0;-8.366,5.3764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-28.2321,12.1085,0;-28.2321,11.1085,0;-28.7321,11.6085,0;-3.866,8.3764,0;-2.866,8.3764,0;-3.366,8.8764,0;-4,3.8764,0;-5,3.8764,0;-4.5,3.3764,0;-5.5,4.3764,0;-5.5,5.3764,0;-6,4.8764,0;.5,3.0104,0;-.5,3.0104,0;-14.2321,12.1085,0;-14.2321,11.1085,0;-27.2321,11.1085,0;-27.2321,12.1085,0;-15.2321,12.1085,0;-15.2321,11.1085,0;-26.2321,11.1085,0;-26.2321,12.1085,0;-16.2321,12.1085,0;-16.2321,11.1085,0;-25.2321,11.1085,0;-25.2321,12.1085,0;-17.2321,12.1085,0;-17.2321,11.1085,0;-24.2321,11.1085,0;-24.2321,12.1085,0;-18.2321,12.1085,0;-18.2321,11.1085,0;-23.2321,11.1085,0;-23.2321,12.1085,0;-19.2321,12.1085,0;-19.2321,11.1085,0;-22.2321,11.1085,0;-22.2321,12.1085,0;-20.2321,12.1085,0;-20.2321,11.1085,0;-21.2321,11.1085,0;-21.2321,12.1085,0;-10.7321,11.2424,0;-10.7321,12.2424,0;-11.366,7.2424,0;-12.366,7.2424,0;-9.7321,11.2424,0;-9.7321,12.2424,0;-12.366,6.2424,0;-11.366,6.2424,0;-5.366,10.2425,0;-6.366,10.2425,0;-12.2321,11.7424,0;-11.7321,12.2424,0;-11.866,8.7424,0;-12.366,8.2424,0;-6.366,9.2425,0;-5.366,9.2425,0;-3.5,4.3764,0;-3.5,5.3764,0;-8.7321,11.2424,0;-8.7321,12.2424,0;-12.366,5.2424,0;-11.366,5.2424,0;-5.366,11.2425,0;-6.366,11.2425,0;-8.866,6.3764,0;-7.866,6.3764,0;0,4.5104,0;-2.866,7.3764,0;-5.866,7.7425,0;-11.2321,10.7424,0;-10.866,7.7424,0;-2.5,4.3764,0;-8.366,7.8764,0;-4.5,5.3764,0;-4.134,11.7425,0;1.25,5.3094,0;2,4.8764,0;-4.567,13.9925,0;-5.433,13.9925,0;-7.4821,12.1755,0;-7.4821,11.3094,0;-12.299,3.9924,0;-11.433,3.9924,0;-12.9821,10.3094,0;-1.25,3.5774,0;-4.616,6.9434,0;-10.433,9.4924,0;-7.116,8.6755,0;-2.067,6.1264,0;-9.616,6.9434,0;-6.299,12.4925,0;-8.799,5.1264,0;
DuplicatesDB11839_s0_p0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11839_s0_p0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11839_s0_p0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11839_s0_p0.sdf