CompChem-Database: details for selected entry

DB02572_s0_p0_t1 (2851)

FormulaC79H126N15O32
MW1797.95
InChIKeyBPHYTQORKHDHAH-XYCHIGBKNA-Q
Entry_Date2023-09-01
Net_Charge3
Number_Atoms252
Number_Heavy_Atoms126
Number_Rings8
Number_Bonds259
Rotat_Bonds74
Unbranched_Chain15
Chiral_Centers10
ONatoms47
HB_Donor19
HB_Acceptor20
OpenEye_HB_Donors21
OpenEye_HB_Acceptors30
Lipinski_HB_Donors19
Lipinski_HB_Acceptors47
Lipinski_Violations3
XLogP30
XLogP-6.42
logP-2.0277
PSA654
MR466.852
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-478.71195
PM7_Total_Energy_ev-23611.10508
PM7_Electronic_Energy_ev-466023.18764
PM7_Dipole_Debye26.6845
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.724
PM7_LUMO_Energy_ev-6.612
PM7_COSMO_Area_square_ang1354.81
PM7_COSMO_Volue_cubic_ang2200.57
PM7_Electron_Affinity_ev6.612
PM7_Ionization_Energy_ev11.724
PM7_Energy_Gap_ev5.112
PM7_Global_Hardness_ev2.556
PM7_Global_Softness_ev0.39123630672926446
PM7_Chemical_Potential_ev-9.168
PM7_Electronigativity_ev9.168
PM7_Back_Donation_Energy_ev-0.639
PM7_Electrophilicity_ev16.442140845070423
OPENEYE_Name[2-[(~{E})-~{C}-hydroxy-~{N}-[3-[2-[2-[3-[[2-[3-[4-[3-[(~{Z})-[hydroxy-[3-nitro-5-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]methylene]amino]propyl]piperazin-1-ium-1-yl]propylamino]-3,4-dioxo-cyclobuten-1-yl]amino]propoxy]ethoxy]ethoxy]propyl]carbonimidoyl]oxy-1-[[(~{E})-~{C}-hydroxy-~{N}-[3-[2-[2-[3-[[2-[3-[4-[3-[(~{Z})-[hydroxy-[3-nitro-5-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]methylene]amino]propyl]piperazin-1-ium-1-yl]propylamino]-3,4-dioxo-cyclobuten-1-yl]amino]propoxy]ethoxy]ethoxy]propyl]carbonimidoyl]oxymethyl]ethyl]ammonium
SMILESc1c(cc(cc1N(=O)=O)OC2C(C(C(C(O2)CO)O)O)O)C(=NCCCN3CC[NH+](CC3)CCCNc4c(c(=O)c4=O)NCCCOCCOCCOCCCN=C(O)OCC(COC(=NCCCOCCOCCOCCCNc5c(c(=O)c5=O)NCCC[NH+]6CCN(CC6)CCCN=C(c7cc(cc(c7)OC8C(C(C(C(O8)CO)O)O)O)N(=O)=O)O)O)[NH3+])O
Canonical_SMILESOC[C@H]1O[C@H](Oc2cc(cc(c2)N(=O)=O)/C(=N/CCCN2CC[N@H+](CC2)CCCNC2=C(C(=O)C2=O)NCCCOCCOCCOCCC/N=C(/OC[C@@H](CO/C(=N/CCCOCCOCCOCCCNC2=C(C(=O)C2=O)NCCC[N@@H+]2CCN(CC2)CCC/N=C(/c2cc(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O)O)O)cc(c2)N(=O)=O)O)/O)[NH3+])O)/O)[C@@H]([C@H]([C@H]1O)O)O
InChI1/C79H123N15O32/c80-53(49-121-78(109)87-15-7-31-117-35-39-119-37-33-115-29-5-13-83-62-60(66(99)68(62)101)81-9-1-17-89-21-25-91(26-22-89)19-3-11-85-74(107)51-41-54(93(111)112)45-56(43-51)123-76-72(105)70(103)64(97)58(47-95)125-76)50-122-79(110)88-16-8-32-118-36-40-120-38-34-116-30-6-14-84-63-61(67(100)69(63)102)82-10-2-18-90-23-27-92(28-24-90)20-4-12-86-75(108)52-42-55(94(113)114)46-57(44-52)124-77-73(106)71(104)65(98)59(48-96)126-77/h41-46,53,58-59,64-65,70-73,76-77,81-84,95-98,103-106H,1-40,47-50,80H2,(H,85,107)(H,86,108)(H,87,109)(H,88,110)/p+3/fC79H126N15O32/h80,89-90,107-110H/q+3
InChI_3D1S/C79H123N15O32/c80-53(49-121-78(109)87-15-7-31-117-35-39-119-37-33-115-29-5-13-83-62-60(66(99)68(62)101)81-9-1-17-89-21-25-91(26-22-89)19-3-11-85-74(107)51-41-54(93(111)112)45-56(43-51)123-76-72(105)70(103)64(97)58(47-95)125-76)50-122-79(110)88-16-8-32-118-36-40-120-38-34-116-30-6-14-84-63-61(67(100)69(63)102)82-10-2-18-90-23-27-92(28-24-90)20-4-12-86-75(108)52-42-55(94(113)114)46-57(44-52)124-77-73(106)71(104)65(98)59(48-96)126-77/h41-46,53,58-59,64-65,70-73,76-77,81-84,95-98,103-106H,1-40,47-50,80H2,(H,85,107)(H,86,108)(H,87,109)(H,88,110)/p+3/t53-,58-,59-,64-,65+,70+,71+,72+,73-,76-,77+/m1/s1
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DuplicatesDB02572_s0_p0_t1;DB02572_s0_p7_t0;DB02572_s0_p7_t1
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02572_s0_p0_t1.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02572_s0_p0_t1.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02572_s0_p0_t1.sdf