CompChem-Database: details for selected entry

DB11499_s0_p0 (9234)

FormulaC58H91N13O20
MW1290.43
InChIKeyXBNDESPXQUOOBQ-OASQMTEUNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms182
Number_Heavy_Atoms91
Number_Rings3
Number_Bonds184
Rotat_Bonds52
Unbranched_Chain8
Chiral_Centers13
ONatoms33
HB_Donor15
HB_Acceptor20
OpenEye_HB_Donors16
OpenEye_HB_Acceptors17
Lipinski_HB_Donors15
Lipinski_HB_Acceptors33
Lipinski_Violations3
XLogP30
XLogP-3.7
logP1.0167
PSA506.84
MR331.853
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-979.67336
PM7_Total_Energy_ev-16687.0647
PM7_Electronic_Energy_ev-280139.30672
PM7_Dipole_Debye4.9993
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.006
PM7_LUMO_Energy_ev-0.1
PM7_COSMO_Area_square_ang1024.42
PM7_COSMO_Volue_cubic_ang1594.51
PM7_Electron_Affinity_ev0.1
PM7_Ionization_Energy_ev9.006
PM7_Energy_Gap_ev8.906
PM7_Global_Hardness_ev4.453
PM7_Global_Softness_ev0.22456770716370986
PM7_Chemical_Potential_ev-4.553
PM7_Electronigativity_ev4.553
PM7_Back_Donation_Energy_ev-1.11325
PM7_Electrophilicity_ev2.3276228385358184
OPENEYE_Name(2~{R},3~{R})-4-[[(1~{S})-2-[[2-[[(1~{S})-2-[[2-[[(1~{R},2~{R})-1-[[(1~{S})-1-[(2~{S})-2-[[(1~{S})-1-[(3~{S},9~{a}~{R})-1,4-dioxo-3,6,7,8,9,9~{a}-hexahydro-2~{H}-pyrido[1,2-a]pyrazin-3-yl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-amino-propyl]amino]-2-oxo-ethyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]amino]-3-[[(2~{S})-3-carboxy-2-[[(~{E},10~{R})-10-methyldodec-3-enoyl]amino]propanoyl]amino]-2-methyl-4-oxo-butanoic acid
SMILESC1(=O)C2CCCCN2C(=O)C(N1)C(C)NC(=O)C3CCCN3C(=O)C(C(C)C)NC(=O)C(C(C)N)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(C(C(=O)O)C)NC(=O)C(CC(=O)O)NC(=O)CC=CCCCCCC(C)CC
Canonical_SMILESCC[C@H](CCCCC/C=C/CC(=O)N[C@H](C(=O)N[C@H]([C@H](C(=O)O)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCCC2)C)C(C)C)[C@H](N)C)CC(=O)O)CC(=O)O)CC(=O)O)C
InChI1/C58H91N13O20/c1-8-30(4)18-13-11-9-10-12-14-21-39(72)63-36(26-44(79)80)51(83)68-46(31(5)58(90)91)54(86)65-35(25-43(77)78)50(82)60-27-40(73)64-34(24-42(75)76)49(81)61-28-41(74)66-47(32(6)59)55(87)67-45(29(2)3)56(88)71-23-17-20-38(71)52(84)62-33(7)48-57(89)70-22-16-15-19-37(70)53(85)69-48/h12,14,29-38,45-48H,8-11,13,15-28,59H2,1-7H3,(H,60,82)(H,61,81)(H,62,84)(H,63,72)(H,64,73)(H,65,86)(H,66,74)(H,67,87)(H,68,83)(H,69,85)(H,75,76)(H,77,78)(H,79,80)(H,90,91)/f/h60-69,75,77,79,90H
InChI_3D1S/C58H91N13O20/c1-8-30(4)18-13-11-9-10-12-14-21-39(72)63-36(26-44(79)80)51(83)68-46(31(5)58(90)91)54(86)65-35(25-43(77)78)50(82)60-27-40(73)64-34(24-42(75)76)49(81)61-28-41(74)66-47(32(6)59)55(87)67-45(29(2)3)56(88)71-23-17-20-38(71)52(84)62-33(7)48-57(89)70-22-16-15-19-37(70)53(85)69-48/h12,14,29-38,45-48H,8-11,13,15-28,59H2,1-7H3,(H,60,82)(H,61,81)(H,62,84)(H,63,72)(H,64,73)(H,65,86)(H,66,74)(H,67,87)(H,68,83)(H,69,85)(H,75,76)(H,77,78)(H,79,80)(H,90,91)/b14-12+/t30-,31-,32-,33+,34+,35+,36+,37-,38+,45+,46-,47-,48+/m1/s1
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DuplicatesDB11499_s0_p0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11499_s0_p0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11499_s0_p0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11499_s0_p0.sdf