CompChem-Database: details for selected entry

DB02903_s0_p0_t0 (3179)

FormulaC63H91N15O26
MW1474.5
InChIKeyHQTVCYHBYUXJDJ-NMGAOBRGNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms197
Number_Heavy_Atoms104
Number_Rings8
Number_Bonds204
Rotat_Bonds52
Unbranched_Chain4
Chiral_Centers10
ONatoms41
HB_Donor17
HB_Acceptor20
OpenEye_HB_Donors18
OpenEye_HB_Acceptors27
Lipinski_HB_Donors17
Lipinski_HB_Acceptors41
Lipinski_Violations3
XLogP30
XLogP-10.98
logP-2.9162
PSA602.28
MR377.086
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-680.1516
PM7_Total_Energy_ev-19423.64834
PM7_Electronic_Energy_ev-350454.70811
PM7_Dipole_Debye17.73787
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.975
PM7_LUMO_Energy_ev-1.59
PM7_COSMO_Area_square_ang1022.23
PM7_COSMO_Volue_cubic_ang1835.37
PM7_Electron_Affinity_ev1.59
PM7_Ionization_Energy_ev6.975
PM7_Energy_Gap_ev5.385
PM7_Global_Hardness_ev2.6925
PM7_Global_Softness_ev0.3714020427112349
PM7_Chemical_Potential_ev-4.2825
PM7_Electronigativity_ev4.2825
PM7_Back_Donation_Energy_ev-0.673125
PM7_Electrophilicity_ev3.4057207520891364
OPENEYE_Name(1~{Z})-~{N}-[3-[4-[3-[[2-[2-[(~{E})-[[2-amino-3-[(~{E})-~{C}-hydroxy-~{N}-[2-[[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-yl]propylamino]-3,4-dioxo-cyclobuten-1-yl]amino]ethyl]carbonimidoyl]oxy-propoxy]-hydroxy-methylene]amino]ethylamino]-3,4-dioxo-cyclobuten-1-yl]amino]propyl]piperazin-1-yl]propyl]-3-nitro-5-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzimidic acid
SMILESc1c(cc(cc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O)C(=NCCCN3CCN(CC3)CCCNc4c(c(=O)c4=O)NCCN=C(O)OCC(COC(=NCCNc5c(c(=O)c5=O)NCCCN6CCN(CC6)CCCN=C(c7cc(cc(c7)OC8C(C(C(C(O8)CO)O)O)O)[N+](=O)[O-])O)O)N)O
Canonical_SMILESOC[C@H]1O[C@H](Oc2cc(cc(c2)[N](=O)O)/C(=N/CCCN2CCN(CC2)CCCNC2=C(C(=O)C2=O)NCC/N=C(/OC[C@H](CO/C(=N/CCNC2=C(C(=O)C2=O)NCCCN2CCN(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)N)O)/O)[C@@H]([C@H]([C@H]1O)O)O
InChI1/C63H91N15O26/c64-37(33-99-62(93)71-11-9-67-46-44(50(83)52(46)85)65-5-1-13-73-17-21-75(22-18-73)15-3-7-69-58(91)35-25-38(77(95)96)29-40(27-35)101-60-56(89)54(87)48(81)42(31-79)103-60)34-100-63(94)72-12-10-68-47-45(51(84)53(47)86)66-6-2-14-74-19-23-76(24-20-74)16-4-8-70-59(92)36-26-39(78(97)98)30-41(28-36)102-61-57(90)55(88)49(82)43(32-80)104-61/h25-30,37,42-43,48-49,54-57,60-61,65-68,79-82,87-90H,1-24,31-34,64H2,(H,69,91)(H,70,92)(H,71,93)(H,72,94)/f/h91-94H
InChI_3D1S/C63H93N15O26/c64-37(33-99-62(93)71-11-9-67-46-44(50(83)52(46)85)65-5-1-13-73-17-21-75(22-18-73)15-3-7-69-58(91)35-25-38(77(95)96)29-40(27-35)101-60-56(89)54(87)48(81)42(31-79)103-60)34-100-63(94)72-12-10-68-47-45(51(84)53(47)86)66-6-2-14-74-19-23-76(24-20-74)16-4-8-70-59(92)36-26-39(78(97)98)30-41(28-36)102-61-57(90)55(88)49(82)43(32-80)104-61/h25-30,37,42-43,48-49,54-57,60-61,65-68,79-82,87-90H,1-24,31-34,64H2,(H,69,91)(H,70,92)(H,71,93)(H,72,94)(H,95,96)(H,97,98)/t37-,42-,43-,48+,49-,54+,55+,56-,57+,60+,61-/m1/s1
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DuplicatesDB02903_s0_p0_t0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02903_s0_p0_t0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02903_s0_p0_t0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02903_s0_p0_t0.sdf